methyl 6-benzyl-2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 436758
• 分子式: C23H30N2O4S2
• 平均质量: 462.6253
• 单一同位素质量: 462.16469945
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C23H30N2O4S2/c1-3-12-25(15-18-9-10-18)31(27,28)23-21(22(26)29-2)19-11-13-24(16-20(19)30-23)14-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3
• InChIKey: VQDIWDMBJWCCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-benzyl-2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-benzyl-2-[cyclopropylmethyl(propyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-benzyl-2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9047272
• LogD (pH = 7.4): 4.4600425
• Log P: 4.474649
• 摩尔折射率: 123.7639 cm^3
• 极化性: 48.576813 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.68
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6