3-chloro-N-(3-hydroxy-3-methylbutyl)-5-methoxy-N-methylbenzamide

• ChemBase编号: 352429
• 分子式: C14H20ClNO3
• 平均质量: 285.7665
• 单一同位素质量: 285.11317119
• SMILES: C(=O)(c1cc(cc(c1)OC)Cl)N(CCC(O)(C)C)C
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C14H20ClNO3/c1-14(2,18)5-6-16(3)13(17)10-7-11(15)9-12(8-10)19-4/h7-9,18H,5-6H2,1-4H3
• InChIKey: DXUYOAIEJXTYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(3-hydroxy-3-methylbutyl)-5-methoxy-N-methylbenzamide
• IUPAC传统名: 3-chloro-N-(3-hydroxy-3-methylbutyl)-5-methoxy-N-methylbenzamide
• 别名: 3-chloro-N-(3-hydroxy-3-methylbutyl)-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.354307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.784621
• LogD (pH = 7.4): 1.7846211
• Log P: 1.7846211
• 摩尔折射率: 76.4125 cm^3
• 极化性: 29.250055 Å^3
• 极化表面积: 49.77 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: 2.31
• LOG S: -3.26
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5