N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide

• ChemBase编号: 619578
• 分子式: C13H17ClN2O
• 平均质量: 252.73988
• 单一同位素质量: 252.10294085
• SMILES: N(C1CC1)(C(=O)CNC)Cc1cc(Cl)ccc1
• Canonical SMILES: CNCC(=O)N(C1CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H17ClN2O/c1-15-8-13(17)16(12-5-6-12)9-10-3-2-4-11(14)7-10/h2-4,7,12,15H,5-6,8-9H2,1H3
• InChIKey: KRMKTHSAAUVXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide
• 别名: N~1~-(3-chlorobenzyl)-N~1~-cyclopropyl-N~2~-methylglycinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2558804
• LogD (pH = 7.4): 0.29604104
• Log P: 1.7195967
• 摩尔折射率: 69.0222 cm^3
• 极化性: 27.084866 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.18
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5