2-(dimethylamino)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-2-(4-methylphenyl)acetamide

• ChemBase编号: 351360
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-7-9-16(10-8-15)17(21(2)3)18(22)20-13-19(14-23-4)11-5-6-12-19/h7-10,17H,5-6,11-14H2,1-4H3,(H,20,22)
• InChIKey: KERLDXRAHYVUEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.758149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0690418
• LogD (pH = 7.4): 2.6536207
• Log P: 2.9448078
• 摩尔折射率: 94.2587 cm^3
• 极化性: 36.889713 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.05
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7