N-{[3-(2,4-dimethoxyphenyl)phenyl]methyl}propanamide

• ChemBase编号: 379869
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c1(c(cc(cc1)OC)OC)c1cc(CNC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)NCc1cccc(c1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C18H21NO3/c1-4-18(20)19-12-13-6-5-7-14(10-13)16-9-8-15(21-2)11-17(16)22-3/h5-11H,4,12H2,1-3H3,(H,19,20)
• InChIKey: NMVVKQBWHZDTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2,4-dimethoxyphenyl)phenyl]methyl}propanamide
• IUPAC传统名: N-{[3-(2,4-dimethoxyphenyl)phenyl]methyl}propanamide
• 别名: N-[(2',4'-dimethoxybiphenyl-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.415633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9502795
• LogD (pH = 7.4): 2.9502795
• Log P: 2.9502795
• 摩尔折射率: 86.6647 cm^3
• 极化性: 34.899128 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.42
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6