methyl 2-(azocane-1-sulfonyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 505217
• 分子式: C21H29N5O5S2
• 平均质量: 495.61546
• 单一同位素质量: 495.16101105
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)CCn1ncnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)CCn1ncnc1
• InChI: InChI=1S/C21H29N5O5S2/c1-31-20(28)19-16-7-11-24(18(27)8-12-25-15-22-14-23-25)13-17(16)32-21(19)33(29,30)26-9-5-3-2-4-6-10-26/h14-15H,2-13H2,1H3
• InChIKey: VFDSGJZRHMVRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 1.7093511
• LogD (pH = 7.4): 1.709591
• Log P: 1.7095941
• 摩尔折射率: 135.8277 cm^3
• 极化性: 48.10596 Å^3
• 极化表面积: 114.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.32
• 极化表面积: 114.7 Å^2
• 可自由旋转的化学键: 5