N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 415562
• 分子式: C13H13N5O3S
• 平均质量: 319.33902
• 单一同位素质量: 319.0739103
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C13H13N5O3S/c1-18(13(19)12-15-14-11(21-12)7-20-2)6-8-3-4-9-10(5-8)17-22-16-9/h3-5H,6-7H2,1-2H3
• InChIKey: QDSSZFOCTYNZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44726807
• LogD (pH = 7.4): 0.4472682
• Log P: 0.44726822
• 摩尔折射率: 81.3217 cm^3
• 极化性: 30.50079 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.0
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 5