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

• ChemBase编号: 857856
• 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)C2OCCC2)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C22H22N2O3S/c1-13-9-14-11-15(12-23-21(25)18-6-4-8-26-18)27-20(14)16(10-13)22-24-17-5-2-3-7-19(17)28-22/h2-3,5,7,9-10,15,18H,4,6,8,11-12H2,1H3,(H,23,25)
• InChIKey: LNKCGCWCRLRTEC-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-2-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.022862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.059065
• LogD (pH = 7.4): 4.0591416
• Log P: 4.0591426
• 摩尔折射率: 117.8478 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: 4.44
• LOG S: -5.0
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4