methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 585733
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(OCC2)cc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C27H33N3O6/c1-34-23-16-24(31)29-13-12-28(17-18-6-7-22-19(15-18)9-14-36-22)11-8-20(29)25(23)26(32)30-10-4-3-5-21(30)27(33)35-2/h6-7,15-16,21H,3-5,8-14,17H2,1-2H3
• InChIKey: XAFYQQRKZHGYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-{[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7169422
• LogD (pH = 7.4): 0.82412696
• Log P: 1.0750494
• 摩尔折射率: 136.3127 cm^3
• 极化性: 51.638832 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.86
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4