N-cycloheptyl-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide

• ChemBase编号: 852734
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(C1CCCCCC1)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N(C1CCCCCC1)C)C
• InChI: InChI=1S/C19H30N2O/c1-15-11-9-10-14-17(15)18(20(2)3)19(22)21(4)16-12-7-5-6-8-13-16/h9-11,14,16,18H,5-8,12-13H2,1-4H3
• InChIKey: PUENUPPBQUATAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-cycloheptyl-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide
• 别名: N-cycloheptyl-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0588222
• LogD (pH = 7.4): 3.6753175
• Log P: 4.002252
• 摩尔折射率: 92.7026 cm^3
• 极化性: 36.217583 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.15
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4