6-methoxy-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 634028
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: n1c(C2c3c(NC(=O)C2)ccc(c3)OC)onc1c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H14N4O3/c1-23-11-2-3-14-12(8-11)13(9-15(22)19-14)17-20-16(21-24-17)10-4-6-18-7-5-10/h2-8,13H,9H2,1H3,(H,19,22)
• InChIKey: DRYGVVLPLMZEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.233052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9375241
• LogD (pH = 7.4): 1.9380696
• Log P: 1.9380766
• 摩尔折射率: 98.6143 cm^3
• 极化性: 32.940907 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.03
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 3