methyl 2-[(oxolan-2-ylmethyl)sulfamoyl]-6-(pentan-3-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 580762
• 分子式: C19H30N2O5S2
• 平均质量: 430.5819
• 单一同位素质量: 430.15961407
• SMILES: c1(c(c2c(s1)CN(CC2)C(CC)CC)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: CCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCC1CCCO1)CC
• InChI: InChI=1S/C19H30N2O5S2/c1-4-13(5-2)21-9-8-15-16(12-21)27-19(17(15)18(22)25-3)28(23,24)20-11-14-7-6-10-26-14/h13-14,20H,4-12H2,1-3H3
• InChIKey: ZKGDZXINGOQJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(oxolan-2-ylmethyl)sulfamoyl]-6-(pentan-3-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(oxolan-2-ylmethyl)sulfamoyl]-6-(pentan-3-yl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-ethylpropyl)-2-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7611604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.803129
• LogD (pH = 7.4): 2.8562863
• Log P: 2.827583
• 摩尔折射率: 109.5101 cm^3
• 极化性: 43.427 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.63
• LOG S: -2.96
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5