methyl 7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 405920
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C(C)C)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C29H35N3O4/c1-21(2)24-10-8-23(9-11-24)20-31-14-12-25-28(29(34)35-3)26(18-27(33)32(25)16-15-31)36-17-5-7-22-6-4-13-30-19-22/h4,6,8-11,13,18-19,21H,5,7,12,14-17,20H2,1-3H3
• InChIKey: WTBKVMQLWPJHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(4-isopropylphenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(4-isopropylbenzyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2146059
• LogD (pH = 7.4): 3.2091794
• Log P: 3.73049
• Molar Refractivity: 142.9549 cm^3
• Polarizability: 54.266243 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.65
• LOG S: -5.16
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8