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

• ChemBase编号: 735786
• 分子式: C20H16F3N3O2S
• 平均质量: 419.4201496
• 单一同位素质量: 419.09153243
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: O=C(c1snnc1C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H16F3N3O2S/c1-11-18(29-26-25-11)19(27)24-10-13-9-12-5-4-7-15(17(12)28-13)14-6-2-3-8-16(14)20(21,22)23/h2-8,13H,9-10H2,1H3,(H,24,27)
• InChIKey: DYWUWNOWTPWKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-({7-[2-(trifluoromethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1688843
• LogD (pH = 7.4): 4.16857
• Log P: 4.1688886
• 摩尔折射率: 103.3486 cm^3
• 极化性: 38.951546 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.83
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4