N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 652763
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)NC1(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1ccc(cc1)C)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c1-16-6-8-17(9-7-16)14-22(11-12-22)23-21(26)15-24-13-10-20(25)18-4-2-3-5-19(18)24/h2-10,13H,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: HCCZZSBZMBIJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.38046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5964677
• LogD (pH = 7.4): 3.596468
• Log P: 3.596468
• 摩尔折射率: 103.5666 cm^3
• 极化性: 38.961014 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.62
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5