N-[2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 707777
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)c(nns1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C18H20N4O3S/c1-11-16(26-21-20-11)18(24)22-7-6-12-4-5-14(9-13(12)10-22)19-17(23)15-3-2-8-25-15/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,19,23)
• InChIKey: VBCQHJRADZCDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

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): 1.5694895
• LogD (pH = 7.4): 1.569488
• Log P: 1.5694896
• 摩尔折射率: 100.1283 cm^3
• 极化性: 36.70822 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: -0.1
• LOG S: -3.14
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3