methyl 3-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 435508
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)C1CC1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C27H29N3O6/c1-34-27(33)25-21-11-12-29(26(32)20-16-22(36-28-20)19-9-10-19)13-14-30(21)24(31)17-23(25)35-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,16-17,19H,5,8-15H2,1H3
• InChIKey: FLXQZRDYPBNWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4334753
• LogD (pH = 7.4): 2.4334753
• Log P: 2.4334753
• 摩尔折射率: 134.6632 cm^3
• 极化性: 49.964672 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.99
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8