N-[4-methyl-2-(1-methylcyclopropaneamido)phenyl]benzamide

• ChemBase编号: 753241
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C1(C(=O)Nc2c(NC(=O)c3ccccc3)ccc(c2)C)(CC1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)C1(C)CC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-13-8-9-15(20-17(22)14-6-4-3-5-7-14)16(12-13)21-18(23)19(2)10-11-19/h3-9,12H,10-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: CXRJYJPIVIUVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-2-(1-methylcyclopropaneamido)phenyl]benzamide
• IUPAC传统名: N-[4-methyl-2-(1-methylcyclopropaneamido)phenyl]benzamide
• 别名: N-(4-methyl-2-{[(1-methylcyclopropyl)carbonyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.659355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.152073
• LogD (pH = 7.4): 4.1520705
• Log P: 4.152073
• 摩尔折射率: 93.3959 cm^3
• 极化性: 34.37582 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.87
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4