methyl 6-(naphthalen-1-ylmethyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 700910
• 分子式: C23H24N2O4S2
• 平均质量: 456.57766
• 单一同位素质量: 456.11774926
• SMILES: c1(c(c2c(s1)CN(Cc1c3c(ccc1)cccc3)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H24N2O4S2/c1-3-12-24-31(27,28)23-21(22(26)29-2)19-11-13-25(15-20(19)30-23)14-17-9-6-8-16-7-4-5-10-18(16)17/h3-10,24H,1,11-15H2,2H3
• InChIKey: FLVONUJBTFYCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(naphthalen-1-ylmethyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(naphthalen-1-ylmethyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-(1-naphthylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7369785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1953218
• LogD (pH = 7.4): 4.0959134
• Log P: 4.0999117
• 摩尔折射率: 123.2655 cm^3
• 极化性: 49.17189 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.1
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6