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

• ChemBase编号: 698702
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1CCC(=O)N1Cc2c(C(C1)O)cccc2)c1ccncc1
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H18N4O3/c24-16-12-23(11-14-3-1-2-4-15(14)16)18(25)6-5-17-21-19(22-26-17)13-7-9-20-10-8-13/h1-4,7-10,16,24H,5-6,11-12H2
• InChIKey: SAYZYYQNIFCOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4493471
• LogD (pH = 7.4): 1.4498963
• Log P: 1.4499034
• 摩尔折射率: 106.0076 cm^3
• 极化性: 36.56589 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.29
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4