4-chloro-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide

• ChemBase编号: 861263
• 分子式: C14H14ClN3O3
• 平均质量: 307.73226
• 单一同位素质量: 307.072369
• SMILES: n1c(noc1CCNC(=O)c1c(cc(cc1)Cl)O)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C14H14ClN3O3/c15-9-3-4-10(11(19)7-9)14(20)16-6-5-12-17-13(18-21-12)8-1-2-8/h3-4,7-8,19H,1-2,5-6H2,(H,16,20)
• InChIKey: MWZIBXJMPUYGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide
• IUPAC传统名: 4-chloro-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide
• 别名: 4-chloro-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 7.452495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0470421
• LogD (pH = 7.4): 2.7780411
• Log P: 3.0518377
• 摩尔折射率: 78.0975 cm^3
• 极化性: 28.87616 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.68
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5