N-[2-(2-chloro-6-methylphenoxy)ethyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 456502
• 分子式: C17H24ClNO3
• 平均质量: 325.83036
• 单一同位素质量: 325.14447131
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCOc1c(Cl)cccc1C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C17H24ClNO3/c1-12-5-4-6-14(18)15(12)21-10-8-19-16(20)13-7-9-22-17(2,3)11-13/h4-6,13H,7-11H2,1-3H3,(H,19,20)
• InChIKey: CCDSKCLCBWHCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.914567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0730608
• LogD (pH = 7.4): 3.073061
• Log P: 3.073061
• 摩尔折射率: 87.5685 cm^3
• 极化性: 34.259186 Å^3
• 极化表面积: 47.56 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: 3.07
• LOG S: -4.2
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5