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

• ChemBase编号: 506301
• 分子式: C22H20ClN3O4
• 平均质量: 425.8649
• 单一同位素质量: 425.11423382
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2cc3c(OCO3)cc2)Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20ClN3O4/c23-17-3-1-2-15-12-26(9-8-16(15)17)22(27)7-6-20-24-25-21(30-20)11-14-4-5-18-19(10-14)29-13-28-18/h1-5,10H,6-9,11-13H2
• InChIKey: ALBMFAFUNZJNPP-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-(5-chloro-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-(5-chloro-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}-5-chloro-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): 2.4920669
• LogD (pH = 7.4): 2.4920669
• Log P: 2.4920669
• 摩尔折射率: 111.5897 cm^3
• 极化性: 42.303825 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: 0.93
• LOG S: -4.35
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5