5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 371956
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1c(onc1C)c1cnc(c2c3c(CNCC3)ccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H16N4O/c1-11-20-17(22-21-11)13-5-6-16(19-10-13)15-4-2-3-12-9-18-8-7-14(12)15/h2-6,10,18H,7-9H2,1H3
• InChIKey: ZZIZRBNABFPSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: 5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5293202
• LogD (pH = 7.4): 0.7579743
• Log P: 2.723192
• 摩尔折射率: 95.565 cm^3
• 极化性: 33.800632 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.92
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2