N-[2-({[3-(3-methoxyphenyl)phenyl]carbamoyl}amino)ethyl]-2-methylpropanamide

• ChemBase编号: 825037
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)NCCNC(=O)C(C)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)NCCNC(=O)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)19(24)21-10-11-22-20(25)23-17-8-4-6-15(12-17)16-7-5-9-18(13-16)26-3/h4-9,12-14H,10-11H2,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: XGKCUYGHEXLLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[3-(3-methoxyphenyl)phenyl]carbamoyl}amino)ethyl]-2-methylpropanamide
• IUPAC传统名: N-[2-({[3-(3-methoxyphenyl)phenyl]carbamoyl}amino)ethyl]-2-methylpropanamide
• 别名: N-[2-({[(3'-methoxybiphenyl-3-yl)amino]carbonyl}amino)ethyl]-2-methylpropanamide

理论计算性质

JChem

• 摩尔折射率: 102.6888 cm^3
• 极化性: 40.222958 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
• Acid pKa: 13.428817
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8560257
• LogD (pH = 7.4): 2.8560255
• Log P: 2.8560257

Provided by Chembridge

• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 3
• Log P: 2.55
• LOG S: -3.97