5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 731850
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc(on1)c1cc2[nH]c(=O)[nH]c2cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(c1)[nH]c(=O)[nH]3)CCNC2
• InChI: InChI=1S/C18H16N6O2/c1-9-15(12-4-5-19-7-11(12)8-20-9)16-23-17(26-24-16)10-2-3-13-14(6-10)22-18(25)21-13/h2-3,6,8,19H,4-5,7H2,1H3,(H2,21,22,25)
• InChIKey: UNZUNPMQJVWPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.48792
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0097414
• LogD (pH = 7.4): 0.5505116
• Log P: 2.096629
• 摩尔折射率: 120.1158 cm^3
• 极化性: 36.54241 Å^3
• 极化表面积: 104.97 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: 3
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 2