N-[(2-methylphenyl)methyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 643525
• 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)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1ccc(=O)c2c1cccc2)Cc1ccccc1C
• InChI: InChI=1S/C22H22N2O2/c1-3-13-24(15-18-9-5-4-8-17(18)2)22(26)16-23-14-12-21(25)19-10-6-7-11-20(19)23/h3-12,14H,1,13,15-16H2,2H3
• InChIKey: ZXHBSIZNICAECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.67296
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.873399
• LogD (pH = 7.4): 3.8733995
• Log P: 3.8733995
• 摩尔折射率: 105.7702 cm^3
• 极化性: 39.454105 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.96
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6