N-(butan-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 624476
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C(=O)(c1c(onc1C)C)N(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1c(C)noc1C)Cc1cccnc1)C
• InChI: InChI=1S/C16H21N3O2/c1-5-11(2)19(10-14-7-6-8-17-9-14)16(20)15-12(3)18-21-13(15)4/h6-9,11H,5,10H2,1-4H3
• InChIKey: BKXABQJJFKFWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-(pyridin-3-ylmethyl)-N-(sec-butyl)-1,2-oxazole-4-carboxamide
• 别名: N-(sec-butyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6971592
• LogD (pH = 7.4): 1.7684118
• Log P: 1.7694212
• 摩尔折射率: 82.2601 cm^3
• 极化性: 30.585077 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: 1.7
• LOG S: -1.45
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5