1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 359300
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1n(C2CC2)ccn1
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)Cc1nccn1C1CC1
• InChI: InChI=1S/C17H17N3O/c1-12-10-16(21)14-4-2-3-5-15(14)20(12)11-17-18-8-9-19(17)13-6-7-13/h2-5,8-10,13H,6-7,11H2,1H3
• InChIKey: RFCLGNOHCRGEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(1-cyclopropylimidazol-2-yl)methyl]-2-methylquinolin-4-one
• 别名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.04077
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3576931
• LogD (pH = 7.4): 2.1491537
• Log P: 2.3563452
• 摩尔折射率: 84.0749 cm^3
• 极化性: 30.87348 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.93
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 3