5-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 517151
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ccncc2)ncoc1C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ncoc1C)Cc1ccncc1
• InChI: InChI=1S/C17H17N3O2S/c1-12-3-4-15(23-12)10-20(9-14-5-7-18-8-6-14)17(21)16-13(2)22-11-19-16/h3-8,11H,9-10H2,1-2H3
• InChIKey: BWMZPQJZUPVXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4789603
• LogD (pH = 7.4): 2.5869377
• Log P: 2.5885572
• 摩尔折射率: 89.4314 cm^3
• 极化性: 33.326942 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: 0.95
• LOG S: -1.1
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5