methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(3-phenylpropyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 319817
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCCc1ccccc1)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C29H32N2O4/c1-34-29(33)28-25-13-15-30(14-7-10-21-8-3-2-4-9-21)16-17-31(25)27(32)20-26(28)35-24-18-22-11-5-6-12-23(22)19-24/h2-6,8-9,11-12,20,24H,7,10,13-19H2,1H3
• InChIKey: UXPNQZGEGWRQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(3-phenylpropyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(3-phenylpropyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(3-phenylpropyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.590677
• LogD (pH = 7.4): 3.3583288
• Log P: 4.0914702
• 摩尔折射率: 138.6558 cm^3
• 极化性: 52.519672 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.7
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7