N-[2-(3-chlorophenoxy)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 366593
• 分子式: C21H26ClNO3
• 平均质量: 375.88904
• 单一同位素质量: 375.16012138
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCOc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)OCCN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H26ClNO3/c1-21(2,25)11-10-16-6-4-7-17(14-16)20(24)23(3)12-13-26-19-9-5-8-18(22)15-19/h4-9,14-15,25H,10-13H2,1-3H3
• InChIKey: RMAQRNPFYDPFKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.182364
• LogD (pH = 7.4): 4.1823645
• Log P: 4.1823645
• 摩尔折射率: 105.5157 cm^3
• 极化性: 40.571594 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8