methyl 1-[3-(1-benzofuran-2-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: 526231
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc3c(c1)cccc3)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C27H31N3O6/c1-34-23-16-24(31)29-14-13-28(17-19-15-18-7-3-4-9-22(18)36-19)12-10-20(29)25(23)26(32)30-11-6-5-8-21(30)27(33)35-2/h3-4,7,9,15-16,21H,5-6,8,10-14,17H2,1-2H3
• InChIKey: FSAQLKVXIOJCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(1-benzofuran-2-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-(1-benzofuran-2-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-(1-benzofuran-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7482538
• LogD (pH = 7.4): 0.9009055
• Log P: 1.2719567
• 摩尔折射率: 135.2585 cm^3
• 极化性: 52.436707 Å^3
• 极化表面积: 92.53 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: 3.0
• LOG S: -3.19
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4