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

• ChemBase编号: 394419
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)C2CCOCC2)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C23H24N2O3S/c1-14-10-16-12-17(13-24-22(26)15-6-8-27-9-7-15)28-21(16)18(11-14)23-25-19-4-2-3-5-20(19)29-23/h2-5,10-11,15,17H,6-9,12-13H2,1H3,(H,24,26)
• InChIKey: DNPODYANRHHPSS-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}oxane-4-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.413973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0364385
• LogD (pH = 7.4): 4.036515
• Log P: 4.036516
• 摩尔折射率: 122.8588 cm^3
• 极化性: 45.358574 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.41
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4