2-acetamido-N-(2-methoxyethyl)-3-methyl-N-[(4-methylphenyl)methyl]butanamide

• ChemBase编号: 387972
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(C(NC(=O)C)C(C)C)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C(C(C)C)NC(=O)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O3/c1-13(2)17(19-15(4)21)18(22)20(10-11-23-5)12-16-8-6-14(3)7-9-16/h6-9,13,17H,10-12H2,1-5H3,(H,19,21)
• InChIKey: OGKNDSIJWGWFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-(2-methoxyethyl)-3-methyl-N-[(4-methylphenyl)methyl]butanamide
• IUPAC传统名: 2-acetamido-N-(2-methoxyethyl)-3-methyl-N-[(4-methylphenyl)methyl]butanamide
• 别名: 2-(acetylamino)-N-(2-methoxyethyl)-3-methyl-N-(4-methylbenzyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.085001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.958959
• LogD (pH = 7.4): 1.9589583
• Log P: 1.958959
• 摩尔折射率: 91.2496 cm^3
• 极化性: 35.456154 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: 2.59
• LOG S: -3.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8