N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 776952
• 分子式: C18H16N4O4S
• 平均质量: 384.40904
• 单一同位素质量: 384.08922601
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1oncc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C18H16N4O4S/c1-11-20-15-7-12(3-4-17(15)27-11)24-10-14-8-16(21-26-14)18(23)22(2)9-13-5-6-19-25-13/h3-8H,9-10H2,1-2H3
• InChIKey: SLWPCVQYUUEFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(isoxazol-5-ylmethyl)-N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7775363
• LogD (pH = 7.4): 1.7807066
• Log P: 1.7807473
• 摩尔折射率: 98.3966 cm^3
• 极化性: 37.64858 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.31
• LOG S: -3.05
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6