methyl 3-(cyclohex-3-ene-1-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 374721
• 分子式: C24H28N2O5S
• 平均质量: 456.55452
• 单一同位素质量: 456.17189301
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC=CCC1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C24H28N2O5S/c1-30-24(29)22-19-9-11-25(23(28)17-6-3-2-4-7-17)12-13-26(19)21(27)16-20(22)31-14-10-18-8-5-15-32-18/h2-3,5,8,15-17H,4,6-7,9-14H2,1H3
• InChIKey: ITDLGAKKGIPSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclohex-3-ene-1-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(cyclohex-3-ene-1-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclohexen-1-ylcarbonyl)-7-oxo-9-[2-(2-thienyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4254665
• LogD (pH = 7.4): 2.4254677
• Log P: 2.4254677
• 摩尔折射率: 125.2977 cm^3
• 极化性: 46.74737 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.69
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6