N-(butan-2-yl)-2-(3-chloro-4-hydroxyphenyl)-N-cyclopentylacetamide

• ChemBase编号: 772427
• 分子式: C17H24ClNO2
• 平均质量: 309.83096
• 单一同位素质量: 309.14955669
• SMILES: C(=O)(N(C1CCCC1)C(CC)C)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CCC(N(C(=O)Cc1ccc(c(c1)Cl)O)C1CCCC1)C
• InChI: InChI=1S/C17H24ClNO2/c1-3-12(2)19(14-6-4-5-7-14)17(21)11-13-8-9-16(20)15(18)10-13/h8-10,12,14,20H,3-7,11H2,1-2H3
• InChIKey: PIXNUWBMYGVRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(3-chloro-4-hydroxyphenyl)-N-cyclopentylacetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-cyclopentyl-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(3-chloro-4-hydroxyphenyl)-N-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2009025
• LogD (pH = 7.4): 4.091795
• Log P: 4.2024903
• 摩尔折射率: 85.8715 cm^3
• 极化性: 33.55092 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.14
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5