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

• ChemBase编号: 488667
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(nnc1)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)CC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C17H21N5O3/c1-3-22-10-19-21-15(22)6-7-18-17(24)13-9-16(23)20-14-5-4-11(25-2)8-12(13)14/h4-5,8,10,13H,3,6-7,9H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: BDUXMGSFMYQTLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46552166
• LogD (pH = 7.4): -0.46536192
• Log P: -0.4653598
• 摩尔折射率: 95.0632 cm^3
• 极化性: 34.752876 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.74
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6