N,N-dimethyl-2-({[4-(3-methylphenyl)phenyl]carbamoyl}amino)butanamide

• ChemBase编号: 492038
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(NC(C(=O)N(C)C)CC)Nc1ccc(c2cc(ccc2)C)cc1
• Canonical SMILES: CCC(C(=O)N(C)C)NC(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-5-18(19(24)23(3)4)22-20(25)21-17-11-9-15(10-12-17)16-8-6-7-14(2)13-16/h6-13,18H,5H2,1-4H3,(H2,21,22,25)
• InChIKey: CSHADFXNKUZYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[4-(3-methylphenyl)phenyl]carbamoyl}amino)butanamide
• IUPAC传统名: N,N-dimethyl-2-({[4-(3-methylphenyl)phenyl]carbamoyl}amino)butanamide
• 别名: N,N-dimethyl-2-({[(3'-methylbiphenyl-4-yl)amino]carbonyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 13.466691
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.471413
• LogD (pH = 7.4): 3.4714127
• Log P: 3.471413
• 摩尔折射率: 101.3899 cm^3
• 极化性: 39.48459 Å^3
• 极化表面积: 61.44 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: 3.69
• LOG S: -4.83
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5