N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 592995
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(C(C(=O)NCC(=O)NC2CC2)N(C)C)cc(ccc1)C
• Canonical SMILES: O=C(NC1CC1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-5-4-6-12(9-11)15(19(2)3)16(21)17-10-14(20)18-13-7-8-13/h4-6,9,13,15H,7-8,10H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: DOTSFRUSQIMULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N~1~-cyclopropyl-N~2~-[(dimethylamino)(3-methylphenyl)acetyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.932349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6717542
• LogD (pH = 7.4): 0.73161954
• Log P: 0.89501834
• 摩尔折射率: 82.2054 cm^3
• 极化性: 31.876421 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.73
• LOG S: -2.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6