N-cyclopropyl-2-(dimethylamino)-2-(2-methylphenyl)-N-propylacetamide

• ChemBase编号: 675325
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(C1CC1)CCC
• Canonical SMILES: CCCN(C(=O)C(c1ccccc1C)N(C)C)C1CC1
• InChI: InChI=1S/C17H26N2O/c1-5-12-19(14-10-11-14)17(20)16(18(3)4)15-9-7-6-8-13(15)2/h6-9,14,16H,5,10-12H2,1-4H3
• InChIKey: TXEJBAPKDCEMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(2-methylphenyl)-N-propylacetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(2-methylphenyl)-N-propylacetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(2-methylphenyl)-N-propylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1602975
• LogD (pH = 7.4): 2.776604
• Log P: 3.103308
• 摩尔折射率: 83.5712 cm^3
• 极化性: 32.52668 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6