1-{[1-(2-hydroxybutyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 713041
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cc(c2c1cccc2)C)Cc1n(nc(n1)CCOC)CC(O)CC
• Canonical SMILES: COCCc1nn(c(n1)Cn1c(=O)cc(c2c1cccc2)C)CC(CC)O
• InChI: InChI=1S/C20H26N4O3/c1-4-15(25)12-24-19(21-18(22-24)9-10-27-3)13-23-17-8-6-5-7-16(17)14(2)11-20(23)26/h5-8,11,15,25H,4,9-10,12-13H2,1-3H3
• InChIKey: JCLPPYFGDADIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxybutyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{[2-(2-hydroxybutyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-4-methylquinolin-2-one
• 别名: 1-{[1-(2-hydroxybutyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.725542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2361786
• LogD (pH = 7.4): 2.2364209
• Log P: 2.236424
• 摩尔折射率: 115.7065 cm^3
• 极化性: 39.405647 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 8