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

• ChemBase编号: 840712
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cc3CCCCc3[nH]c1=O)CCNC2
• InChI: InChI=1S/C20H21N5O2/c1-11-17(14-6-7-21-9-13(14)10-22-11)18-24-20(27-25-18)15-8-12-4-2-3-5-16(12)23-19(15)26/h8,10,21H,2-7,9H2,1H3,(H,23,26)
• InChIKey: UCKUIZDKMYDLFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.482764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1893518
• LogD (pH = 7.4): 0.3710624
• Log P: 1.916838
• 摩尔折射率: 114.4179 cm^3
• 极化性: 38.746487 Å^3
• 极化表面积: 92.94 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: 1.18
• LOG S: -2.86
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2