N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 372584
• 分子式: C11H17N5O2S
• 平均质量: 283.34998
• 单一同位素质量: 283.11029581
• SMILES: s1c(nnc1CCNC(=O)C1ON=C(C1)C(C)C)N
• Canonical SMILES: CC(C1=NOC(C1)C(=O)NCCc1nnc(s1)N)C
• InChI: InChI=1S/C11H17N5O2S/c1-6(2)7-5-8(18-16-7)10(17)13-4-3-9-14-15-11(12)19-9/h6,8H,3-5H2,1-2H3,(H2,12,15)(H,13,17)
• InChIKey: WTLDMWWIKYDQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-isopropyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.948048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4459055
• LogD (pH = 7.4): 0.44726226
• Log P: 0.4472797
• 摩尔折射率: 72.5332 cm^3
• 极化性: 26.982594 Å^3
• 极化表面积: 102.49 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: 2
• Log P: 0.4
• LOG S: -1.61
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5