N,N-bis(1,3-oxazol-4-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 358969
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H18N4O4/c24-18-2-1-7-23(18)17-5-3-14(4-6-17)19(25)22(8-15-10-26-12-20-15)9-16-11-27-13-21-16/h3-6,10-13H,1-2,7-9H2
• InChIKey: CLJGCIPWHMJWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.095688395
• LogD (pH = 7.4): 0.0956904
• Log P: 0.09569043
• 摩尔折射率: 95.4036 cm^3
• 极化性: 35.906178 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.52
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 6