1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 709728
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-14-9-8-10-15(13-14)16(22(3)4)17(23)21-19(18(24)20-2)11-6-5-7-12-19/h8-10,13,16H,5-7,11-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: ARYQFJWECFSCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-methylcyclohexane-1-carboxamide
• 别名: 1-{[(dimethylamino)(3-methylphenyl)acetyl]amino}-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.646051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8908054
• LogD (pH = 7.4): 2.2937016
• Log P: 2.4568715
• 摩尔折射率: 96.0482 cm^3
• 极化性: 37.400696 Å^3
• 极化表面积: 61.44 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: 2.09
• LOG S: -3.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5