3-{[(2-methoxy-5-methylphenyl)carbamoyl](2-phenylethyl)amino}propanamide

• ChemBase编号: 730201
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CCc1ccccc1)CCC(=O)N)C
• InChI: InChI=1S/C20H25N3O3/c1-15-8-9-18(26-2)17(14-15)22-20(25)23(13-11-19(21)24)12-10-16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H2,21,24)(H,22,25)
• InChIKey: IYCYSNIUKBAIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxy-5-methylphenyl)carbamoyl](2-phenylethyl)amino}propanamide
• IUPAC传统名: 3-{[(2-methoxy-5-methylphenyl)carbamoyl](2-phenylethyl)amino}propanamide
• 别名: N~3~-{[(2-methoxy-5-methylphenyl)amino]carbonyl}-N~3~-(2-phenylethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.88542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6017005
• LogD (pH = 7.4): 2.6016872
• Log P: 2.6017005
• 摩尔折射率: 102.8693 cm^3
• 极化性: 38.794655 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8