methyl 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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: 686071
• 分子式: C24H29N3O6
• 平均质量: 455.50356
• 单一同位素质量: 455.20563566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1occc1)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C24H29N3O6/c1-31-24(30)23-19-8-11-25(9-2-5-18-6-4-15-32-18)12-13-27(19)22(29)17-20(23)33-16-14-26-10-3-7-21(26)28/h2,4-6,15,17H,3,7-14,16H2,1H3/b5-2+
• InChIKey: NKMFNFBTVHHJEE-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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-[(2E)-3-(2-furyl)-2-propen-1-yl]-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): -0.6979917
• LogD (pH = 7.4): 0.33071008
• Log P: 0.3881544
• 摩尔折射率: 124.8475 cm^3
• 极化性: 46.649292 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -0.68
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 8