2-({[2-(4-methoxyphenyl)phenyl]carbamoyl}amino)-N-methylpentanamide

• ChemBase编号: 464453
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O3/c1-4-7-18(19(24)21-2)23-20(25)22-17-9-6-5-8-16(17)14-10-12-15(26-3)13-11-14/h5-6,8-13,18H,4,7H2,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: ROOFMZWUEIGRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-methoxyphenyl)phenyl]carbamoyl}amino)-N-methylpentanamide
• IUPAC传统名: 2-({[2-(4-methoxyphenyl)phenyl]carbamoyl}amino)-N-methylpentanamide
• 别名: N~2~-{[(4'-methoxybiphenyl-2-yl)amino]carbonyl}-N~1~-methylnorvalinamide

理论计算性质

JChem

• Acid pKa: 12.872669
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0212128
• LogD (pH = 7.4): 3.0212114
• Log P: 3.0212128
• 摩尔折射率: 102.5162 cm^3
• 极化性: 40.22271 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.32
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7