N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide

• ChemBase编号: 399399
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H18N4O2S/c1-10-13(11(2)22-17-10)5-7-16(21)20(3)9-12-4-6-14-15(8-12)19-23-18-14/h4,6,8H,5,7,9H2,1-3H3
• InChIKey: LTYWDDKCNQZGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,5-dimethylisoxazol-4-yl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2594972
• LogD (pH = 7.4): 2.2595506
• Log P: 2.2595513
• 摩尔折射率: 89.8604 cm^3
• 极化性: 34.32133 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5