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

• ChemBase编号: 847384
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CCc2nnc(o2)CCCc2ccccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(26-16-15-19-10-4-5-11-20(19)17-26)14-13-22-25-24-21(28-22)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-17H2
• InChIKey: VTUCJCBQGXQKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-phenylpropyl)-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-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-{3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.153926
• LogD (pH = 7.4): 3.1539261
• Log P: 3.1539261
• 摩尔折射率: 110.22 cm^3
• 极化性: 41.51592 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -5.4
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7