N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 687551
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(C(=O)NCC(c2c(C)cccc2)N(C)C)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-14-8-5-6-9-15(14)16(20(2)3)12-19-17(21)18(13-22-4)10-7-11-18/h5-6,8-9,16H,7,10-13H2,1-4H3,(H,19,21)
• InChIKey: XQDMZHPJMVKJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.12

JChem

• 摩尔折射率: 89.7328 cm^3
• 极化性: 35.047455 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
• Acid pKa: 15.932944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08049519
• LogD (pH = 7.4): 1.6902508
• Log P: 2.6524284