2-ethyl-4-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 667364
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N(Cc2cscc2)Cc2cnccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-16-20-13(2)17(23-16)18(22)21(11-15-6-8-24-12-15)10-14-5-4-7-19-9-14/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: GMQFYCZOXMTHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-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): 2.0275664
• LogD (pH = 7.4): 2.098808
• Log P: 2.0998173
• 摩尔折射率: 93.3499 cm^3
• 极化性: 35.16192 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -0.99
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6