3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 764961
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c[nH]c3c2cccc3)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O2/c29-24(28-14-13-17-5-1-2-6-19(17)16-28)12-11-23-27-26-22(30-23)10-9-18-15-25-21-8-4-3-7-20(18)21/h1-8,15,25H,9-14,16H2
• InChIKey: GHGPALBXMWLONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 2-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8081193
• LogD (pH = 7.4): 2.8081193
• Log P: 2.8081193
• 摩尔折射率: 116.7055 cm^3
• 极化性: 44.87853 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -6.05
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6