methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(3-phenoxypropanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 472152
• 分子式: C26H31N3O7
• 平均质量: 497.54024
• 单一同位素质量: 497.21620035
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCOc1ccccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H31N3O7/c1-34-26(33)25-20-9-12-28(23(31)10-16-35-19-6-3-2-4-7-19)13-14-29(20)24(32)18-21(25)36-17-15-27-11-5-8-22(27)30/h2-4,6-7,18H,5,8-17H2,1H3
• InChIKey: GPTZETINUAVPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(3-phenoxypropanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(3-phenoxypropanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-(3-phenoxypropanoyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.025670478
• LogD (pH = 7.4): -0.025670405
• Log P: -0.025670405
• 摩尔折射率: 132.4581 cm^3
• 极化性: 50.336353 Å^3
• 极化表面积: 105.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.85
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 9