5-({[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 600423
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H22N4O2/c1-13-4-6-17-16(8-13)20(26)10-15(23-17)12-22-11-14-5-7-18-19(9-14)25(3)21(27)24(18)2/h4-10,22H,11-12H2,1-3H3,(H,23,26)
• InChIKey: LQUYOJXZFFESIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 10.2604475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0236156
• LogD (pH = 7.4): 2.6279764
• Log P: 2.9672127
• 摩尔折射率: 104.5084 cm^3
• 极化性: 41.23064 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.7
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4