N-[(butylcarbamoyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase编号: 492010
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: C(=O)(N(CC(=O)NCCCC)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C17H26FN3O2/c1-5-6-11-19-15(22)12-21(4)17(23)16(20(2)3)13-7-9-14(18)10-8-13/h7-10,16H,5-6,11-12H2,1-4H3,(H,19,22)
• InChIKey: KUXTXRNATGVOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(butylcarbamoyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-[(butylcarbamoyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
• 别名: N~1~-butyl-N~2~-[(dimethylamino)(4-fluorophenyl)acetyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.009004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32529303
• LogD (pH = 7.4): 1.5167054
• Log P: 1.6063094
• 摩尔折射率: 88.9397 cm^3
• 极化性: 34.194305 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8