3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 388563
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O/c1-13-7-8-16-14(9-13)10-15(20(25)23-16)11-24(2)12-19-21-17-5-3-4-6-18(17)22-19/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: SQDLYOHBMKFBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.478661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6454282
• LogD (pH = 7.4): 2.9077363
• Log P: 3.0179873
• 摩尔折射率: 101.0291 cm^3
• 极化性: 38.914734 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.68
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4