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

• ChemBase编号: 856582
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: o1c(nnc1SCCC(=O)N1Cc2c(C(C1)O)cccc2)c1ccncc1
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C19H18N4O3S/c24-16-12-23(11-14-3-1-2-4-15(14)16)17(25)7-10-27-19-22-21-18(26-19)13-5-8-20-9-6-13/h1-6,8-9,16,24H,7,10-12H2
• InChIKey: CIIMSADNCKBTHY-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-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• 别名: 2-{3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanoyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1708652
• LogD (pH = 7.4): 1.1712387
• Log P: 1.1712435
• 摩尔折射率: 113.739 cm^3
• 极化性: 39.657223 Å^3
• 极化表面积: 92.35 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: 2.06
• LOG S: -3.59
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5