N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 591555
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(onc1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnoc1c1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H14N4O2S/c1-22(11-12-7-8-15-16(9-12)21-25-20-15)18(23)14-10-19-24-17(14)13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: UEVRXOZACKYUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.071112
• LogD (pH = 7.4): 3.0711124
• Log P: 3.0711124
• 摩尔折射率: 96.4805 cm^3
• 极化性: 37.842537 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4