N-[(butylcarbamoyl)methyl]-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide

• ChemBase编号: 506041
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-6-7-12-19-16(22)13-21(5)18(23)17(20(3)4)15-11-9-8-10-14(15)2/h8-11,17H,6-7,12-13H2,1-5H3,(H,19,22)
• InChIKey: NKTVMBKFAUHESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(butylcarbamoyl)methyl]-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[(butylcarbamoyl)methyl]-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide
• 别名: N~1~-butyl-N~2~-[(dimethylamino)(2-methylphenyl)acetyl]-N~2~-methylglycinamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.62
• LOG S: -3.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.3230215
• LogD (pH = 7.4): 1.7831566
• Log P: 1.9770288
• 摩尔折射率: 93.7645 cm^3
• 极化性: 36.288425 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.885298
• 质子受体: 3
• 质子供体: 1