N-[3-({[1-(2,4-dimethylphenyl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 538637
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(cc(cc1)C)C)C(NC(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NC(c1ccc(cc1C)C)C
• InChI: InChI=1S/C21H26N2O3/c1-5-20(24)23-17-7-6-8-18(12-17)26-13-21(25)22-16(4)19-10-9-14(2)11-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: SWIYIBDLJHYEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(2,4-dimethylphenyl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[1-(2,4-dimethylphenyl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[3-(2-{[1-(2,4-dimethylphenyl)ethyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.412802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8164284
• LogD (pH = 7.4): 3.816428
• Log P: 3.8164284
• 摩尔折射率: 103.9284 cm^3
• 极化性: 39.41848 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.67
• LOG S: -4.91
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7