4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 613558
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C1(c2c(NC(=O)C1)cc(c(c2)C)O)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cc(Cn2cncn2)c(cc1C)C)C
• InChI: InChI=1S/C21H22N4O2/c1-12-4-13(2)16(6-15(12)9-25-11-22-10-23-25)17-7-21(27)24-19-8-20(26)14(3)5-18(17)19/h4-6,8,10-11,17,26H,7,9H2,1-3H3,(H,24,27)
• InChIKey: PUTNKFOJVYWTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.639692
• LogD (pH = 7.4): 3.636802
• Log P: 3.6399543
• 摩尔折射率: 118.6241 cm^3
• 极化性: 39.086277 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.32
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3