N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamide

• ChemBase编号: 476166
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)C(=O)NCC2(CC2)Cn2cncc2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H22N4O2/c24-17(21-12-19(7-8-19)13-22-11-9-20-14-22)18(25)23-10-3-5-15-4-1-2-6-16(15)23/h1-2,4,6,9,11,14H,3,5,7-8,10,12-13H2,(H,21,24)
• InChIKey: POLUVHKXLLTANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-2H-quinolin-1-yl)-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-oxoacetamide
• 别名: 2-(3,4-dihydroquinolin-1(2H)-yl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.505232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8783024
• LogD (pH = 7.4): 1.3425485
• Log P: 1.4106429
• 摩尔折射率: 94.2243 cm^3
• 极化性: 36.10291 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5