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

• ChemBase编号: 718508
• 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)c2noc(c2)C)nc2c(s1)cccc2
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C22H19N3O3S/c1-12-7-14-10-15(11-23-21(26)18-9-13(2)28-25-18)27-20(14)16(8-12)22-24-17-5-3-4-6-19(17)29-22/h3-9,15H,10-11H2,1-2H3,(H,23,26)
• InChIKey: VVUKGAFTLCHIAM-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}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.400795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4195642
• LogD (pH = 7.4): 4.419637
• Log P: 4.419642
• 摩尔折射率: 120.9983 cm^3
• 极化性: 43.318798 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: 4.83
• LOG S: -6.79
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4