methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 350307
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C28H37N3O5/c1-29-13-6-8-21(19-29)20-36-25-18-26(32)31-17-16-30(15-12-23(31)27(25)28(33)35-3)14-7-10-22-9-4-5-11-24(22)34-2/h4-5,7,9-11,18,21H,6,8,12-17,19-20H2,1-3H3/b10-7+
• InChIKey: OKMHPHSNHVPKKJ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-9-[(1-methyl-3-piperidinyl)methoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4390228
• LogD (pH = 7.4): 0.17307195
• Log P: 2.2266583
• Molar Refractivity: 143.9045 cm^3
• Polarizability: 54.403988 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.14
• LOG S: -2.76
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7