3-({[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 376567
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H18N4O4/c24-17(11-23-12-19(26)27-21-23)20-15-8-18(25)22(10-15)9-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,12,15H,8-11H2,(H-,20,21,24,26)
• InChIKey: NLJLRARHVHUBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-({[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]amino}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.8384447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2604518
• LogD (pH = 7.4): -3.2604568
• Log P: -3.2418537
• 摩尔折射率: 127.5635 cm^3
• 极化性: 37.722794 Å^3
• 极化表面积: 102.38 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 6