2-phenyl-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase编号: 499898
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: C(=O)(N(Cc1c(cc(c(c1)OC)OC)OC)C(C)C)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(=O)Cc1ccccc1)C(C)C)OC
• InChI: InChI=1S/C21H27NO4/c1-15(2)22(21(23)11-16-9-7-6-8-10-16)14-17-12-19(25-4)20(26-5)13-18(17)24-3/h6-10,12-13,15H,11,14H2,1-5H3
• InChIKey: LQBVZVMWQAWTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(propan-2-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
• 别名: N-isopropyl-2-phenyl-N-(2,4,5-trimethoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2762458
• LogD (pH = 7.4): 3.2762458
• Log P: 3.2762458
• 摩尔折射率: 102.1508 cm^3
• 极化性: 39.727154 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.49
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8