4-chloro-2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase编号: 720651
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(nc(c2c(ccc(c2)Cl)O)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Clc1ccc(c(c1)c1onc(n1)c1c(C)ncc2c1CCNC2)O
• InChI: InChI=1S/C17H15ClN4O2/c1-9-15(12-4-5-19-7-10(12)8-20-9)16-21-17(24-22-16)13-6-11(18)2-3-14(13)23/h2-3,6,8,19,23H,4-5,7H2,1H3
• InChIKey: MHAPCVQXNJQXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
• IUPAC传统名: 4-chloro-2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
• 别名: 4-chloro-2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.239262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17432329
• LogD (pH = 7.4): 1.5486013
• Log P: 1.6759142
• 摩尔折射率: 112.9647 cm^3
• 极化性: 35.58191 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -1.71
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2