methyl 3-[2-(4-methylphenoxy)acetyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 315153
• Molecular Formular: C27H35N3O6
• Molecular Mass: 497.5833
• Monoisotopic Mass: 497.25258586
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccc(cc1)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C27H35N3O6/c1-20-6-8-21(9-7-20)36-19-25(32)29-13-10-22-26(27(33)34-2)23(18-24(31)30(22)15-14-29)35-17-16-28-11-4-3-5-12-28/h6-9,18H,3-5,10-17,19H2,1-2H3
• InChIKey: MHNGSNYNACIEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(4-methylphenoxy)acetyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[2-(4-methylphenoxy)acetyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(4-methylphenoxy)acetyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.571236
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.461402
• LogD (pH = 7.4): 0.20160043
• Log P: 1.647207
• Molar Refractivity: 137.7754 cm^3
• Polarizability: 52.364456 Å^3
• Polar Surface Area: 88.62 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: 3.31
• LOG S: -2.93
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 8