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

• ChemBase编号: 438074
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2cc3c(OCO3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O4/c26-22(25-10-9-16-3-1-2-4-17(16)13-25)8-7-20-23-24-21(29-20)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2
• InChIKey: YBDICVBLJXOLMI-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]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-{3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8880221
• LogD (pH = 7.4): 1.8880222
• Log P: 1.8880222
• 摩尔折射率: 106.7849 cm^3
• 极化性: 40.395756 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.75
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5