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

• ChemBase编号: 536387
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: n1c(onc1Cn1c(=O)c2cc(C(=O)OC)ccc2cc1)C1OCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H17N3O5/c1-24-18(23)12-5-4-11-6-7-21(17(22)13(11)9-12)10-15-19-16(26-20-15)14-3-2-8-25-14/h4-7,9,14H,2-3,8,10H2,1H3
• InChIKey: KLCHLBVTIWRIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-oxo-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 1-oxo-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}isoquinoline-7-carboxylate
• 别名: methyl 1-oxo-2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-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): 2.3374119
• LogD (pH = 7.4): 2.3374119
• Log P: 2.3374119
• 摩尔折射率: 93.2776 cm^3
• 极化性: 34.34566 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.84
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5