3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 654158
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1ncc[nH]1
• InChI: InChI=1S/C16H18N4O/c1-11-3-4-12-8-13(16(21)19-14(12)7-11)9-20(2)10-15-17-5-6-18-15/h3-8H,9-10H2,1-2H3,(H,17,18)(H,19,21)
• InChIKey: IQFSLSRWULXEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.571372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5926118
• LogD (pH = 7.4): 1.5455168
• Log P: 1.6132592
• 摩尔折射率: 85.0734 cm^3
• 极化性: 31.372458 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: 1.77
• LOG S: -2.77
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4