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

• ChemBase编号: 654602
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(CC1)(CNC(=O)C(c1cc(ccc1)C)N(C)C)COCC
• Canonical SMILES: CCOCC1(CNC(=O)C(c2cccc(c2)C)N(C)C)CC1
• InChI: InChI=1S/C18H28N2O2/c1-5-22-13-18(9-10-18)12-19-17(21)16(20(3)4)15-8-6-7-14(2)11-15/h6-8,11,16H,5,9-10,12-13H2,1-4H3,(H,19,21)
• InChIKey: AJQZMTOFCDPLMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.727939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5558541
• LogD (pH = 7.4): 2.1308773
• Log P: 2.4124784
• 摩尔折射率: 89.8053 cm^3
• 极化性: 35.04609 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: 2.36
• LOG S: -3.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8