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

• ChemBase编号: 835788
• 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)Cc2ncccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C17H17N3O2S/c1-12-9-16(22-19-12)17(21)20(10-14-5-3-4-8-18-14)11-15-7-6-13(2)23-15/h3-9H,10-11H2,1-2H3
• InChIKey: KMZJTGLPFZXPBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5409842
• LogD (pH = 7.4): 2.5584157
• Log P: 2.5586429
• 摩尔折射率: 89.3331 cm^3
• 极化性: 33.32842 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: 0.71
• LOG S: -0.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5