N-[4-({[(2-methylphenyl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 530012
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(NCc1c(C)cccc1)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-3-6-19(23)22-18-11-9-16(10-12-18)13-20(24)21-14-17-8-5-4-7-15(17)2/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: DPSDFQSFKIKXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(2-methylphenyl)methyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[(2-methylphenyl)methyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-(4-{2-[(2-methylbenzyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.164658
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.648437
• LogD (pH = 7.4): 3.6484368
• Log P: 3.648437
• 摩尔折射率: 97.8292 cm^3
• 极化性: 36.9825 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.34
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7