4-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 484411
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(n2c(nc(n2)C)CCc2cc(no2)Cl)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: Cc1nn(c(n1)CCc1onc(c1)Cl)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H16ClN5O2/c1-11-20-17(8-7-12-9-16(19)22-26-12)24(21-11)15-10-18(25)23(2)14-6-4-3-5-13(14)15/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: WJJWKKBVWVXESM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.237102
• LogD (pH = 7.4): 2.2371078
• Log P: 2.237108
• 摩尔折射率: 111.8892 cm^3
• 极化性: 36.391888 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4