2-(dimethylamino)-2-(4-methylphenyl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 535308
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(CC1)(CNC(=O)C(c1ccc(cc1)C)N(C)C)COc1ccccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCC1(CC1)COc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-9-11-18(12-10-17)20(24(2)3)21(25)23-15-22(13-14-22)16-26-19-7-5-4-6-8-19/h4-12,20H,13-16H2,1-3H3,(H,23,25)
• InChIKey: LPZFFPNJPFWIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.528999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8709297
• LogD (pH = 7.4): 3.4555085
• Log P: 3.7466955
• 摩尔折射率: 104.5654 cm^3
• 极化性: 40.95685 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8