3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide

• ChemBase编号: 469691
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1c(oc(n1)CCC(=O)NCC1N(Cc2c(C1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C23H24N4O4/c1-27-13-17-5-3-2-4-15(17)10-18(27)12-24-21(28)8-9-22-25-26-23(31-22)16-6-7-19-20(11-16)30-14-29-19/h2-7,11,18H,8-10,12-14H2,1H3,(H,24,28)
• InChIKey: GVNZYZXYYPWRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.120114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35451922
• LogD (pH = 7.4): 1.3457686
• Log P: 1.8101234
• 摩尔折射率: 125.5165 cm^3
• 极化性: 44.515533 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.51
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6