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

• ChemBase编号: 349016
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC(C)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C22H28N2O5S/c1-15(2)12-19(25)23-7-4-17-21(22(27)28-3)18(13-20(26)24(17)9-8-23)29-10-5-16-6-11-30-14-16/h6,11,13-15H,4-5,7-10,12H2,1-3H3
• InChIKey: CAYMOPTXYMOUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methylbutanoyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methylbutanoyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-methylbutanoyl)-7-oxo-9-[2-(3-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): 1.9735711
• LogD (pH = 7.4): 1.9735713
• Log P: 1.9735713
• 摩尔折射率: 116.8609 cm^3
• 极化性: 44.042202 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.6
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6