N-[4-methyl-2-(3,4,5-trimethoxyphenyl)phenyl]propanamide

• ChemBase编号: 384977
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c2c(NC(=O)CC)ccc(c2)C)cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1c1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C19H23NO4/c1-6-18(21)20-15-8-7-12(2)9-14(15)13-10-16(22-3)19(24-5)17(11-13)23-4/h7-11H,6H2,1-5H3,(H,20,21)
• InChIKey: HQRMVBXPNSLEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-2-(3,4,5-trimethoxyphenyl)phenyl]propanamide
• IUPAC传统名: N-[4-methyl-2-(3,4,5-trimethoxyphenyl)phenyl]propanamide
• 别名: N-(3',4',5'-trimethoxy-5-methylbiphenyl-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.801315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.599125
• LogD (pH = 7.4): 3.599125
• Log P: 3.599125
• 摩尔折射率: 95.1149 cm^3
• 极化性: 37.316425 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.35
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6