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

• ChemBase编号: 851678
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)C(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H22N4O2S/c1-4-20(16(21)12-9-23-15(17-12)10(2)3)8-13-18-14(22-19-13)11-6-5-7-11/h9-11H,4-8H2,1-3H3
• InChIKey: RVWQSAYXRVDFGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2968514
• LogD (pH = 7.4): 3.2968533
• Log P: 3.2968533
• 摩尔折射率: 89.3372 cm^3
• 极化性: 33.261665 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: 2.33
• LOG S: -3.51
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4