2-[(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)(ethyl)amino]ethan-1-ol

• ChemBase编号: 575122
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(N(CCO)CC)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C18H19ClN4O2/c1-2-23(9-10-24)17-8-5-14(12-20-17)18-21-16(22-25-18)11-13-3-6-15(19)7-4-13/h3-8,12,24H,2,9-11H2,1H3
• InChIKey: MEDXLNYUJZLNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)(ethyl)amino]ethan-1-ol
• IUPAC传统名: 2-[(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)(ethyl)amino]ethanol
• 别名: 2-[{5-[3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.576608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8990686
• LogD (pH = 7.4): 3.9790103
• Log P: 3.980136
• 摩尔折射率: 109.5529 cm^3
• 极化性: 37.17337 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.11
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6