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

• ChemBase编号: 550353
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(N(CCN1CCc2c(C1)cccc2)C)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O4/c1-28(12-13-29-11-10-19-4-2-3-5-20(19)16-29)25(30)9-8-23-26-27-24(33-23)15-18-6-7-21-22(14-18)32-17-31-21/h2-7,14H,8-13,15-17H2,1H3
• InChIKey: NCXSOSXPCGJYGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.47719184
• LogD (pH = 7.4): 1.2751737
• Log P: 1.9066668
• 摩尔折射率: 124.804 cm^3
• 极化性: 47.360546 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8