3-cyclopropaneamido-4-methyl-N-[(2,4,6-trimethylphenyl)methyl]benzamide

• ChemBase编号: 789199
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(Nc1cc(C(=O)NCc2c(cc(cc2C)C)C)ccc1C)C1CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C22H26N2O2/c1-13-9-15(3)19(16(4)10-13)12-23-21(25)18-6-5-14(2)20(11-18)24-22(26)17-7-8-17/h5-6,9-11,17H,7-8,12H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: MHFYNRIDROJIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-[(2,4,6-trimethylphenyl)methyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-[(2,4,6-trimethylphenyl)methyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-(mesitylmethyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.765196
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.8432274
• LogD (pH = 7.4): 4.8432274
• Log P: 4.8432274
• 摩尔折射率: 107.0727 cm^3
• 极化性: 39.485184 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 3.74
• LOG S: -4.95
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5