2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 435866
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(noc1c1ccccc1)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2noc(n2)c2ccccc2)Cc2c1cccc2
• InChI: InChI=1S/C18H17N3O2/c22-16-11-21(10-14-8-4-5-9-15(14)16)12-17-19-18(23-20-17)13-6-2-1-3-7-13/h1-9,16,22H,10-12H2
• InChIKey: SZGLVAKAWQZSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.053586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7003806
• LogD (pH = 7.4): 3.0913715
• Log P: 3.099537
• 摩尔折射率: 98.9588 cm^3
• 极化性: 34.083538 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -1.51
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3