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

• ChemBase ID: 554496
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C27H29N3O5/c1-33-23-10-4-3-8-21(23)9-6-13-29-14-11-22-26(27(32)34-2)24(17-25(31)30(22)16-15-29)35-19-20-7-5-12-28-18-20/h3-10,12,17-18H,11,13-16,19H2,1-2H3/b9-6+
• InChIKey: JLPJHXZPJLYORE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-7-oxo-9-(pyridin-3-ylmethoxy)-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]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-7-oxo-9-(3-pyridinylmethoxy)-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): 0.82385796
• LogD (pH = 7.4): 2.1058807
• Log P: 2.2044954
• Molar Refractivity: 136.1899 cm^3
• Polarizability: 51.24872 Å^3
• Polar Surface Area: 81.2 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: 2.9
• LOG S: -3.35
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 7