N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 516126
• 分子式: C20H19N3O4S2
• 平均质量: 429.51256
• 单一同位素质量: 429.0816981
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(c3ccc(S(=O)(=O)C)cc3)cccc2C1
• Canonical SMILES: O=C(c1snnc1C)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H19N3O4S2/c1-12-19(28-23-22-12)20(24)21-11-15-10-14-4-3-5-17(18(14)27-15)13-6-8-16(9-7-13)29(2,25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)
• InChIKey: ZYQUBMZZWTUXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.482001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1313443
• LogD (pH = 7.4): 2.13103
• Log P: 2.1313484
• 摩尔折射率: 111.3785 cm^3
• 极化性: 43.884014 Å^3
• 极化表面积: 98.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.38
• 极化表面积: 98.25 Å^2
• 可自由旋转的化学键: 4