methyl 3-(5-acetylthiophene-2-carbonyl)-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 494119
• 分子式: C23H26N2O6S
• 平均质量: 458.52734
• 单一同位素质量: 458.15115756
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1sc(cc1)C(=O)C)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H26N2O6S/c1-14(26)18-7-8-19(32-18)22(28)24-10-9-16-21(23(29)30-2)17(31-15-5-3-4-6-15)13-20(27)25(16)12-11-24/h7-8,13,15H,3-6,9-12H2,1-2H3
• InChIKey: ALOHLVAXCZCOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-acetylthiophene-2-carbonyl)-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(5-acetylthiophene-2-carbonyl)-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-acetyl-2-thienyl)carbonyl]-9-(cyclopentyloxy)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Log P: 1.5597161
• 摩尔折射率: 120.7715 cm^3
• 极化性: 45.165257 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.686502
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5597161
• LogD (pH = 7.4): 1.5597161

Provided by Chembridge

• Log P: 1.9
• LOG S: -3.47
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0