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

• ChemBase编号: 386446
• 分子式: C22H22N2O4S2
• 平均质量: 442.55108
• 单一同位素质量: 442.10209919
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C22H22N2O4S2/c1-13-21(29-14(2)24-13)22(25)23-12-18-11-17-10-16(6-9-20(17)28-18)15-4-7-19(8-5-15)30(3,26)27/h4-10,18H,11-12H2,1-3H3,(H,23,25)
• InChIKey: JFYUGFBWWMJGTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3243744
• LogD (pH = 7.4): 2.3244672
• Log P: 2.3244684
• 摩尔折射率: 116.7296 cm^3
• 极化性: 46.46319 Å^3
• 极化表面积: 85.36 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.24
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 4