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

• ChemBase编号: 794405
• 分子式: C22H20FN3O3S
• 平均质量: 425.4759032
• 单一同位素质量: 425.12094074
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1snnc1C
• InChI: InChI=1S/C22H20FN3O3S/c1-11-6-15-8-16(10-24-22(28)21-12(2)25-26-30-21)29-20(15)18(7-11)17-9-14(13(3)27)4-5-19(17)23/h4-7,9,16H,8,10H2,1-3H3,(H,24,28)
• InChIKey: BNWWACBJMASJOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5048065
• LogD (pH = 7.4): 3.5044923
• Log P: 3.5048108
• 摩尔折射率: 113.0353 cm^3
• 极化性: 43.070217 Å^3
• 极化表面积: 81.18 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: 3.57
• LOG S: -6.57
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5