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

• ChemBase编号: 664561
• 分子式: C20H16F3N3O3S
• 平均质量: 435.4195496
• 单一同位素质量: 435.08644705
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C(c1snnc1C)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H16F3N3O3S/c1-11-18(30-26-25-11)19(27)24-10-16-9-14-7-13(5-6-17(14)28-16)12-3-2-4-15(8-12)29-20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,27)
• InChIKey: ONXHQJIUGIMRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-({5-[3-(trifluoromethoxy)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7221475
• LogD (pH = 7.4): 4.721833
• Log P: 4.7221513
• 摩尔折射率: 100.4452 cm^3
• 极化性: 39.69817 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.84
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5