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

• ChemBase编号: 338572
• 分子式: C16H15N3O5
• 平均质量: 329.3074
• 单一同位素质量: 329.1011706
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1ccc2c(c1=O)cc(cc2)C(=O)OC
• InChI: InChI=1S/C16H15N3O5/c1-22-9-13-17-14(24-18-13)8-19-6-5-10-3-4-11(16(21)23-2)7-12(10)15(19)20/h3-7H,8-9H2,1-2H3
• InChIKey: SGTWIMTXYPVOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7876266
• LogD (pH = 7.4): 1.7876266
• Log P: 1.7876266
• 摩尔折射率: 85.9913 cm^3
• 极化性: 31.404154 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.79
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6