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

• ChemBase编号: 597509
• 分子式: C24H23FN2O3S
• 平均质量: 438.5144232
• 单一同位素质量: 438.14134183
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C24H23FN2O3S/c1-12-7-17-9-18(11-26-24(29)23-13(2)27-15(4)31-23)30-22(17)20(8-12)19-10-16(14(3)28)5-6-21(19)25/h5-8,10,18H,9,11H2,1-4H3,(H,26,29)
• InChIKey: JPHGMKVRBSEKIM-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}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.913202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6978369
• LogD (pH = 7.4): 3.6979294
• Log P: 3.6979306
• 摩尔折射率: 118.3864 cm^3
• 极化性: 45.650036 Å^3
• 极化表面积: 68.29 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: 4.77
• LOG S: -7.49
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5