4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

• ChemBase编号: 758249
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nc(on1)CCCC(=O)N1Cc2c(C(C1)O)cccc2)c1occc1
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H19N3O4/c23-15-12-22(11-13-5-1-2-6-14(13)15)18(24)9-3-8-17-20-19(21-26-17)16-7-4-10-25-16/h1-2,4-7,10,15,23H,3,8-9,11-12H2
• InChIKey: XUIUCKXTSWEBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
• 别名: 2-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1595056
• LogD (pH = 7.4): 2.1595056
• Log P: 2.1595058
• 摩尔折射率: 105.1564 cm^3
• 极化性: 36.204655 Å^3
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.21
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 5