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

• ChemBase编号: 645316
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)C2COCC2)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)C1COCC1
• InChI: InChI=1S/C22H22N2O3S/c1-13-8-15-10-16(11-23-21(25)14-6-7-26-12-14)27-20(15)17(9-13)22-24-18-4-2-3-5-19(18)28-22/h2-5,8-9,14,16H,6-7,10-12H2,1H3,(H,23,25)
• InChIKey: LECBHXMZCHCBCO-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}oxolane-3-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.333745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7477772
• LogD (pH = 7.4): 3.747854
• Log P: 3.7478552
• 摩尔折射率: 118.1038 cm^3
• 极化性: 43.515644 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: 4.04
• LOG S: -5.27
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4