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

• ChemBase编号: 571492
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCC2)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1noc(n1)C1CCC1)C)C
• InChI: InChI=1S/C15H20N4O2S/c1-4-11-13(22-9(2)16-11)15(20)19(3)8-12-17-14(21-18-12)10-6-5-7-10/h10H,4-8H2,1-3H3
• InChIKey: ODNJPGGKNPHOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-ethyl-N,2-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-ethyl-N,2-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-ethyl-N,2-dimethyl-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): 2.3975422
• LogD (pH = 7.4): 2.397618
• Log P: 2.3976192
• 摩尔折射率: 84.7617 cm^3
• 极化性: 31.358665 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.93
• LOG S: -2.33
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5