4-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N,N-dimethylbutanamide

• ChemBase编号: 415086
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(C(=O)NCCCC(=O)N(C)C)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCCC(=O)N(C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-13-8-6-9-14(12-13)16(20(4)5)17(22)18-11-7-10-15(21)19(2)3/h6,8-9,12,16H,7,10-11H2,1-5H3,(H,18,22)
• InChIKey: FAWAKEWBCMQORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N,N-dimethylbutanamide
• IUPAC传统名: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N,N-dimethylbutanamide
• 别名: 4-{[(dimethylamino)(3-methylphenyl)acetyl]amino}-N,N-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 15.721607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67783475
• LogD (pH = 7.4): 0.89719576
• Log P: 1.1788038
• 摩尔折射率: 89.3453 cm^3
• 极化性: 34.445847 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7