3-ethyl-5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 570805
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(Cc1cocn1)Cc1cocn1)C
• InChI: InChI=1S/C15H16N4O4/c1-3-13-14(10(2)23-18-13)15(20)19(4-11-6-21-8-16-11)5-12-7-22-9-17-12/h6-9H,3-5H2,1-2H3
• InChIKey: SFXMHWXDGBOTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16291487
• LogD (pH = 7.4): 0.16292365
• Log P: 0.16292377
• 摩尔折射率: 80.3395 cm^3
• 极化性: 29.515846 Å^3
• 极化表面积: 98.4 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: 7
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.01
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6