N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 392340
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)CC)nnsc1
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1csnn1)CC
• InChI: InChI=1S/C11H15N5O2S/c1-3-5-10-12-9(14-18-10)6-16(4-2)11(17)8-7-19-15-13-8/h7H,3-6H2,1-2H3
• InChIKey: CMZYUUPNDRSVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-thiadiazole-4-carboxamide
• 别名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.573032
• LogD (pH = 7.4): 1.5730321
• Log P: 1.5730321
• 摩尔折射率: 72.0124 cm^3
• 极化性: 25.961205 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.72
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6