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

• ChemBase编号: 418015
• 分子式: C22H25FN2O5S2
• 平均质量: 480.5727032
• 单一同位素质量: 480.11889213
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1ccc(cc1)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O5S2/c1-30-21(27)19-17-10-13-24(20(26)15-6-8-16(23)9-7-15)14-18(17)31-22(19)32(28,29)25-11-4-2-3-5-12-25/h6-9H,2-5,10-14H2,1H3
• InChIKey: YJYIFLZVACMDEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.99
• 极化表面积: 83.99 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6089737
• LogD (pH = 7.4): 3.6089737
• Log P: 3.6089737
• 摩尔折射率: 119.8378 cm^3
• 极化性: 46.089622 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4