N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 577544
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H16N4O2S/c1-9(2)12-7-14(21-16-12)15(20)19(3)8-10-4-5-11-13(6-10)18-22-17-11/h4-7,9H,8H2,1-3H3
• InChIKey: HWWTUYMLZHDYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-isopropyl-N-methyl-1,2-oxazole-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-isopropyl-N-methyl-5-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.97
• LOG S: -2.34
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 85.1372 cm^3
• 极化性: 32.359955 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7987785
• LogD (pH = 7.4): 2.7987792
• Log P: 2.7987792