N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,4,4-trifluorobutanamide

• ChemBase编号: 647007
• 分子式: C21H19F3N2O2S
• 平均质量: 420.4479696
• 单一同位素质量: 420.11193352
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)CCC(F)(F)F)nc2c(s1)cccc2
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H19F3N2O2S/c1-12-8-13-10-14(11-25-18(27)6-7-21(22,23)24)28-19(13)15(9-12)20-26-16-4-2-3-5-17(16)29-20/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,25,27)
• InChIKey: CHYJKKCTYRJQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.053624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.950699
• LogD (pH = 7.4): 4.9507747
• Log P: 4.9507766
• 摩尔折射率: 114.1193 cm^3
• 极化性: 40.86762 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.88
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5