3-(dimethyl-1,2-oxazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

• ChemBase编号: 686631
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1ncoc1)Cc1ncoc1)CCc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O4/c1-11-15(12(2)24-19-11)3-4-16(21)20(5-13-7-22-9-17-13)6-14-8-23-10-18-14/h7-10H,3-6H2,1-2H3
• InChIKey: DDIYZZFKPRXMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11293394
• LogD (pH = 7.4): -0.11287874
• Log P: -0.11287803
• 摩尔折射率: 84.365 cm^3
• 极化性: 31.532448 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.55
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7