N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 672226
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O3/c1-27-12-6-7-15-13(10-12)14(11-19(25)24-15)20(26)21-9-8-18-22-16-4-2-3-5-17(16)23-18/h2-7,10,14H,8-9,11H2,1H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: XGYMUCOYOOHVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.803989
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0926281
• LogD (pH = 7.4): 1.3154901
• Log P: 1.319336
• 摩尔折射率: 101.1574 cm^3
• 极化性: 39.47397 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.92
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5