methyl 3-(2-cyclopropylquinoline-4-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 837210
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(nc3c1cccc3)C1CC1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C27H29N3O5/c1-16(2)35-23-15-24(31)30-13-12-29(11-10-22(30)25(23)27(33)34-3)26(32)19-14-21(17-8-9-17)28-20-7-5-4-6-18(19)20/h4-7,14-17H,8-13H2,1-3H3
• InChIKey: FQFGATDQPJRKLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4427435
• LogD (pH = 7.4): 2.444231
• Log P: 2.4442499
• 摩尔折射率: 132.3609 cm^3
• 极化性: 51.007538 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.12
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4