2-acetamido-N-[(2-methoxyphenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)butanamide

• ChemBase编号: 649235
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(C(NC(=O)C)C(C)C)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C(C(C)C)NC(=O)C)Cc1ccccc1OC
• InChI: InChI=1S/C18H26N2O3/c1-6-11-20(12-15-9-7-8-10-16(15)23-5)18(22)17(13(2)3)19-14(4)21/h6-10,13,17H,1,11-12H2,2-5H3,(H,19,21)
• InChIKey: AXEVEKIZVWCJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-[(2-methoxyphenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)butanamide
• IUPAC传统名: 2-acetamido-N-[(2-methoxyphenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)butanamide
• 别名: 2-(acetylamino)-N-allyl-N-(2-methoxybenzyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.889557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0660915
• LogD (pH = 7.4): 2.0660903
• Log P: 2.0660918
• 摩尔折射率: 90.7908 cm^3
• 极化性: 35.274235 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.42
• LOG S: -3.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8