5-(methoxymethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 708797
• 分子式: C10H13N5O3S
• 平均质量: 283.30692
• 单一同位素质量: 283.0739103
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C10H13N5O3S/c1-6-7(19-14-11-6)4-15(2)10(16)9-13-12-8(18-9)5-17-3/h4-5H2,1-3H3
• InChIKey: SSZDFHZJGWLSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)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): -0.84381455
• LogD (pH = 7.4): -0.84381366
• Log P: -0.84381366
• 摩尔折射率: 69.5129 cm^3
• 极化性: 24.904259 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: -0.18
• LOG S: -2.42
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 5