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

• ChemBase编号: 464440
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(cc1)C(C)C)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O5S2/c1-16(2)18-8-6-17(7-9-18)14-26-11-10-20-21(15-26)32-24(22(20)23(27)30-3)33(28,29)25-13-19-5-4-12-31-19/h6-9,16,19,25H,4-5,10-15H2,1-3H3
• InChIKey: ABYBBZVAKOXYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(oxolan-2-ylmethyl)sulfamoyl]-6-{[4-(propan-2-yl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-isopropylphenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-isopropylbenzyl)-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: 7.712731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.666678
• LogD (pH = 7.4): 4.0875134
• Log P: 4.1477227
• 摩尔折射率: 130.0981 cm^3
• 极化性: 51.05162 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: 4.74
• LOG S: -5.01
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6