methyl 2-(azepane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 486668
• 分子式: C18H22N4O5S3
• 平均质量: 470.58608
• 单一同位素质量: 470.07523282
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1nnsc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1csnn1
• InChI: InChI=1S/C18H22N4O5S3/c1-27-17(24)15-12-6-9-21(16(23)13-11-28-20-19-13)10-14(12)29-18(15)30(25,26)22-7-4-2-3-5-8-22/h11H,2-10H2,1H3
• InChIKey: RNGRLMKEFHEUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-(1,2,3-thiadiazol-4-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4408598
• LogD (pH = 7.4): 2.4408598
• Log P: 2.4408598
• 摩尔折射率: 113.5474 cm^3
• 极化性: 43.488415 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.46
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3