2-(dimethylamino)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-(3-methylphenyl)acetamide

• ChemBase编号: 559096
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-6-5-7-14(10-13)15(18(2)3)16(21)19(4)11-17(12-20)8-9-17/h5-7,10,15,20H,8-9,11-12H2,1-4H3
• InChIKey: ODCVTEQZDYLIES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25663263
• LogD (pH = 7.4): 1.3362807
• Log P: 1.6362201
• 摩尔折射率: 85.2022 cm^3
• 极化性: 33.129456 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6