N-cyclopropyl-N-ethyl-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase编号: 588914
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(N(C1CC1)CC)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CNc1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C20H24N2O/c1-3-22(19-12-13-19)20(23)17-8-6-16(7-9-17)14-21-18-10-4-15(2)5-11-18/h4-11,19,21H,3,12-14H2,1-2H3
• InChIKey: UZZMJGTYRYMZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-ethyl-4-{[(4-methylphenyl)amino]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-N-ethyl-4-{[(4-methylphenyl)amino]methyl}benzamide
• 别名: N-cyclopropyl-N-ethyl-4-{[(4-methylphenyl)amino]methyl}benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7744966
• LogD (pH = 7.4): 3.8038952
• Log P: 3.8042834
• 摩尔折射率: 96.7372 cm^3
• 极化性: 35.993195 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6