2-ethyl-N,4-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 755453
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C15H21N3O2S/c1-6-12-16-10(4)13(20-12)15(19)18(5)7-11-8-21-14(17-11)9(2)3/h8-9H,6-7H2,1-5H3
• InChIKey: WIESFIAIBYUSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9188313
• LogD (pH = 7.4): 1.9194187
• Log P: 1.9194261
• 摩尔折射率: 82.1167 cm^3
• 极化性: 31.069895 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.29
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5