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

• ChemBase编号: 666792
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C(C)C)c(nc(s1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1sc(nc1C)CC)C(C)C
• InChI: InChI=1S/C15H22N4O2S/c1-6-11-17-18-12(21-11)8-19(9(3)4)15(20)14-10(5)16-13(7-2)22-14/h9H,6-8H2,1-5H3
• InChIKey: FCBDQBCWWRHQIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3934354
• LogD (pH = 7.4): 1.3935032
• Log P: 1.393504
• 摩尔折射率: 86.6816 cm^3
• 极化性: 32.069935 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.59
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6