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

• ChemBase编号: 703646
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(Cc1nc(on1)C1CC1)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)C(C)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H20N4O2S/c1-4-19(7-12-17-13(21-18-12)10-5-6-10)15(20)11-8-22-14(16-11)9(2)3/h8-10H,4-7H2,1-3H3
• InChIKey: HDBDNUOLKRAFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-isopropyl-1,3-thiazole-4-carboxamide
• 别名: N-[(5-cyclopropyl-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): 2.8766124
• LogD (pH = 7.4): 2.876614
• Log P: 2.876614
• 摩尔折射率: 84.7362 cm^3
• 极化性: 31.434101 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: 1.77
• LOG S: -3.07
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4