N-methyl-3-[methyl({[3-(3-methylphenyl)phenyl]carbamoyl})amino]butanamide

• ChemBase编号: 411578
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1cccc(c1)c1cccc(c1)C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-7-5-8-16(11-14)17-9-6-10-18(13-17)22-20(25)23(4)15(2)12-19(24)21-3/h5-11,13,15H,12H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: OUQGFFHXFVSYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278858
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.033714
• LogD (pH = 7.4): 3.0337136
• Log P: 3.033714
• 摩尔折射率: 101.4902 cm^3
• 极化性: 39.485588 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: 2.59
• LOG S: -3.89
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5