N-butyl-2-[(dimethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase编号: 380263
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: C(=O)(NCC(=O)N(Cc1ccc(F)cc1)CCCC)N(C)C
• Canonical SMILES: CCCCN(C(=O)CNC(=O)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H24FN3O2/c1-4-5-10-20(12-13-6-8-14(17)9-7-13)15(21)11-18-16(22)19(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,18,22)
• InChIKey: ZVURDBZHPMCNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(dimethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC传统名: N-butyl-2-[(dimethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]acetamide
• 别名: N-butyl-2-{[(dimethylamino)carbonyl]amino}-N-(4-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.435503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6166612
• LogD (pH = 7.4): 1.6166612
• Log P: 1.6166612
• 摩尔折射率: 84.2355 cm^3
• 极化性: 31.981916 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: 2.67
• LOG S: -3.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7