N-[2-(1,2,3-thiadiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 349807
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1(C(=O)c2nnsc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1nnsc1
• InChI: InChI=1S/C17H18N4O3S/c22-16(15-2-1-7-24-15)18-13-4-3-11-5-6-21(9-12(11)8-13)17(23)14-10-25-20-19-14/h3-4,8,10,15H,1-2,5-7,9H2,(H,18,22)
• InChIKey: MVDGLXNLIYZDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3-thiadiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(1,2,3-thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-[2-(1,2,3-thiadiazol-4-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6915302
• LogD (pH = 7.4): 1.6915288
• Log P: 1.6915303
• 摩尔折射率: 95.3807 cm^3
• 极化性: 34.955776 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.78
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3