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

• ChemBase编号: 785426
• 分子式: C15H12N4O5
• 平均质量: 328.27958
• 单一同位素质量: 328.0807695
• SMILES: c1(nc(on1)Cn1c(=O)c2cc(C(=O)OC)ccc2cc1)C(=O)N
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C15H12N4O5/c1-23-15(22)9-3-2-8-4-5-19(14(21)10(8)6-9)7-11-17-13(12(16)20)18-24-11/h2-6H,7H2,1H3,(H2,16,20)
• InChIKey: HEYSIUOZNYVGAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.9812542
• LogD (pH = 7.4): 0.98124963
• Log P: 0.9812543
• 摩尔折射率: 83.6528 cm^3
• 极化性: 29.956654 Å^3
• 极化表面积: 128.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.182328
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.65
• LOG S: -2.15
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1