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

• ChemBase编号: 442064
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H30N2O2/c1-5-23-14-19(11-8-12-19)13-20-18(22)17(21(3)4)16-10-7-6-9-15(16)2/h6-7,9-10,17H,5,8,11-14H2,1-4H3,(H,20,22)
• InChIKey: CJBNQVAXJKHAPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.760917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9577609
• LogD (pH = 7.4): 2.5537643
• Log P: 2.857047
• 摩尔折射率: 94.4063 cm^3
• 极化性: 36.89006 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: 2.92
• LOG S: -4.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8