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

• ChemBase编号: 637617
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CCn1c(ncc1)C
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)CCn1ccnc1C
• InChI: InChI=1S/C16H17N3O/c1-12-11-16(20)14-5-3-4-6-15(14)19(12)10-9-18-8-7-17-13(18)2/h3-8,11H,9-10H2,1-2H3
• InChIKey: PUGWLUBOLHRVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]quinolin-4-one
• 别名: 2-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.07536
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0049496
• LogD (pH = 7.4): 1.773774
• Log P: 2.0179267
• 摩尔折射率: 81.4538 cm^3
• 极化性: 29.68544 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: 1.62
• LOG S: -2.53
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 3