N-butyl-2-[(dimethylcarbamoyl)amino]-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 479675
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(NCC(=O)N(CC#Cc1ccccc1)CCCC)N(C)C
• Canonical SMILES: CCCCN(C(=O)CNC(=O)N(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-4-5-13-21(17(22)15-19-18(23)20(2)3)14-9-12-16-10-7-6-8-11-16/h6-8,10-11H,4-5,13-15H2,1-3H3,(H,19,23)
• InChIKey: DQGLNORVLKXXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(dimethylcarbamoyl)amino]-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-butyl-2-[(dimethylcarbamoyl)amino]-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-butyl-2-{[(dimethylamino)carbonyl]amino}-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.948762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9478033
• LogD (pH = 7.4): 1.9478033
• Log P: 1.9478033
• 摩尔折射率: 89.651 cm^3
• 极化性: 34.872036 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8