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

• ChemBase编号: 487416
• 分子式: C26H35N3O6
• 平均质量: 485.5726
• 单一同位素质量: 485.25258586
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC(c1oc(cc1)C)C)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C26H35N3O6/c1-18(21-7-6-19(2)35-21)8-11-27-12-9-20-25(26(32)33-3)22(17-24(31)29(20)14-13-27)34-16-15-28-10-4-5-23(28)30/h6-7,17-18H,4-5,8-16H2,1-3H3
• InChIKey: SWXUCUQOIAZQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(5-methyl-2-furyl)butyl]-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-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): -1.329318
• LogD (pH = 7.4): 0.3947334
• Log P: 0.92009526
• 摩尔折射率: 133.6602 cm^3
• 极化性: 50.341118 Å^3
• 极化表面积: 92.53 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: 2.6
• LOG S: -2.01
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 9