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

• ChemBase编号: 665861
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nc(on1)c1c(O)cccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1O)CCNC2
• InChI: InChI=1S/C17H16N4O2/c1-10-15(12-6-7-18-8-11(12)9-19-10)16-20-17(23-21-16)13-4-2-3-5-14(13)22/h2-5,9,18,22H,6-8H2,1H3
• InChIKey: DWLSOXTXMGLRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
• 别名: 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: 8.186932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62815475
• LogD (pH = 7.4): 0.91539437
• Log P: 1.451002
• 摩尔折射率: 108.1599 cm^3
• 极化性: 33.71253 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: 1.03
• LOG S: -0.74
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2