N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]oxane-4-carboxamide

• ChemBase编号: 477455
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(c1c(C)cccc1)(CNC(=O)C1CCOCC1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)C1CCOCC1)C
• InChI: InChI=1S/C17H26N2O2/c1-13-6-4-5-7-15(13)16(19(2)3)12-18-17(20)14-8-10-21-11-9-14/h4-7,14,16H,8-12H2,1-3H3,(H,18,20)
• InChIKey: QPRMZPQWAJXRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]oxane-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.989474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80223036
• LogD (pH = 7.4): 0.9685152
• Log P: 1.9306996
• 摩尔折射率: 85.4564 cm^3
• 极化性: 33.20412 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5