N,N-bis(1,3-oxazol-4-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 717789
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: n1c(noc1CCC(=O)N(Cc1ncoc1)Cc1ncoc1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O4/c25-18(7-6-17-22-19(23-28-17)14-4-2-1-3-5-14)24(8-15-10-26-12-20-15)9-16-11-27-13-21-16/h1-5,10-13H,6-9H2
• InChIKey: OMMCKUFQVPZZPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5419327
• LogD (pH = 7.4): 1.5419348
• Log P: 1.5419348
• 摩尔折射率: 108.6344 cm^3
• 极化性: 37.348675 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.76
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 8