5,6-dimethoxy-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 669170
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H17N3O4/c1-25-16-9-8-15-14(18(16)26-2)10-11-23(20(15)24)12-17-21-22-19(27-17)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
• InChIKey: HIJRPSSONFJBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0364127
• LogD (pH = 7.4): 2.0364127
• Log P: 2.0364127
• 摩尔折射率: 111.2257 cm^3
• 极化性: 37.817062 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: 2.48
• LOG S: -3.97
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5