N-butyl-2-[(dimethylcarbamoyl)amino]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 772608
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(NCC(=O)N(Cc1c(C)cccc1)CCCC)N(C)C
• Canonical SMILES: CCCCN(C(=O)CNC(=O)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C17H27N3O2/c1-5-6-11-20(13-15-10-8-7-9-14(15)2)16(21)12-18-17(22)19(3)4/h7-10H,5-6,11-13H2,1-4H3,(H,18,22)
• InChIKey: OPFFTMSVIQYRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(dimethylcarbamoyl)amino]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: N-butyl-2-[(dimethylcarbamoyl)amino]-N-[(2-methylphenyl)methyl]acetamide
• 别名: N-butyl-2-{[(dimethylamino)carbonyl]amino}-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3393135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9873806
• LogD (pH = 7.4): 1.9873806
• Log P: 1.9873806
• 摩尔折射率: 89.0603 cm^3
• 极化性: 34.05711 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7