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

• ChemBase编号: 366598
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)c2c(nco2)C)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C22H19N3O3S/c1-12-7-14-9-15(10-23-21(26)19-13(2)24-11-27-19)28-20(14)16(8-12)22-25-17-5-3-4-6-18(17)29-22/h3-8,11,15H,9-10H2,1-2H3,(H,23,26)
• InChIKey: XEXIJXQEFFJYAA-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-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.060886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4628696
• LogD (pH = 7.4): 3.4629383
• Log P: 3.4629476
• 摩尔折射率: 119.957 cm^3
• 极化性: 43.315235 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4