3-[2-(dimethylamino)-N-methyl-2-(3-methylphenyl)acetamido]-N-methylpropanamide

• ChemBase编号: 794455
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-12-7-6-8-13(11-12)15(18(3)4)16(21)19(5)10-9-14(20)17-2/h6-8,11,15H,9-10H2,1-5H3,(H,17,20)
• InChIKey: JKPSHQARCDPUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-N-methyl-2-(3-methylphenyl)acetamido]-N-methylpropanamide
• IUPAC传统名: 3-[2-(dimethylamino)-N-methyl-2-(3-methylphenyl)acetamido]-N-methylpropanamide
• 别名: N~3~-[(dimethylamino)(3-methylphenyl)acetyl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.953799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0027162
• LogD (pH = 7.4): 0.5902001
• Log P: 0.89014256
• 摩尔折射率: 84.5903 cm^3
• 极化性: 32.604046 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6