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

• ChemBase编号: 354939
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1cc(c2c(C)cccc2)ccc1)NCCCC(=O)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccccc1C)NCCCC(=O)N(C)C
• InChI: InChI=1S/C20H25N3O2/c1-15-8-4-5-11-18(15)16-9-6-10-17(14-16)22-20(25)21-13-7-12-19(24)23(2)3/h4-6,8-11,14H,7,12-13H2,1-3H3,(H2,21,22,25)
• InChIKey: WLKKKUKFEGTFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439794
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9058
• LogD (pH = 7.4): 2.9057999
• Log P: 2.9058003
• 摩尔折射率: 101.8264 cm^3
• 极化性: 39.485413 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.14
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6