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

• ChemBase编号: 315045
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(nnc(o1)CCC(=O)N1Cc2c(CC1)cccc2)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-13-6-7-16(25-13)19-21-20-17(24-19)8-9-18(23)22-11-10-14-4-2-3-5-15(14)12-22/h2-7H,8-12H2,1H3
• InChIKey: LQPDYOGYEVKAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-{3-[5-(5-methyl-2-thienyl)-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): 2.7551632
• LogD (pH = 7.4): 2.7551632
• Log P: 2.7551632
• 摩尔折射率: 108.9032 cm^3
• 极化性: 37.278038 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.87
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4