2-(dimethylamino)-N-[1-(hydroxymethyl)cycloheptyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 632259
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-9-8-10-16(13-15)17(21(2)3)18(23)20-19(14-22)11-6-4-5-7-12-19/h8-10,13,17,22H,4-7,11-12,14H2,1-3H3,(H,20,23)
• InChIKey: RPOJOBPPDHBPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cycloheptyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cycloheptyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cycloheptyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.803404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1564437
• LogD (pH = 7.4): 2.7310488
• Log P: 3.012243
• 摩尔折射率: 93.9878 cm^3
• 极化性: 36.816124 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5