methyl 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 514151
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)Cc1oc(nn1)C1CC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H15N3O4/c1-23-17(22)12-5-2-10-6-7-20(16(21)13(10)8-12)9-14-18-19-15(24-14)11-3-4-11/h2,5-8,11H,3-4,9H2,1H3
• InChIKey: YMBAGYMZNZJELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.233323
• LogD (pH = 7.4): 1.233323
• Log P: 1.233323
• 摩尔折射率: 87.0629 cm^3
• 极化性: 31.707582 Å^3
• 极化表面积: 85.53 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: 1.52
• LOG S: -2.87
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5