4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 722740
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)nonc1C
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1nonc1C
• InChI: InChI=1S/C19H18N4O3/c1-12-18(22-26-21-12)19(25)20-15-9-17(24)23(11-15)10-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15H,9-11H2,1H3,(H,20,25)
• InChIKey: ANGIDCWOQOYASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.808398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1112254
• LogD (pH = 7.4): 1.1112105
• Log P: 1.1112255
• 摩尔折射率: 95.7868 cm^3
• 极化性: 36.834377 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.27
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4