3-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylbenzamide

• ChemBase编号: 859802
• 分子式: C17H18ClNO3
• 平均质量: 319.78272
• 单一同位素质量: 319.09752112
• SMILES: C(=O)(c1cc(c(cc1)OC)CCOc1ccc(Cl)cc1)NC
• Canonical SMILES: COc1ccc(cc1CCOc1ccc(cc1)Cl)C(=O)NC
• InChI: InChI=1S/C17H18ClNO3/c1-19-17(20)13-3-8-16(21-2)12(11-13)9-10-22-15-6-4-14(18)5-7-15/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: WMTPFWYYWBUYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylbenzamide
• 别名: 3-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.024815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3493984
• LogD (pH = 7.4): 3.3493986
• Log P: 3.3493986
• 摩尔折射率: 87.1319 cm^3
• 极化性: 33.263447 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.53
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6