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

• ChemBase编号: 614087
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)c(onc1C)C
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H21N3O3/c1-13-20(14(2)27-23-13)21(26)22-17-10-19(25)24(12-17)11-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,17H,10-12H2,1-2H3,(H,22,26)
• InChIKey: XPQUVOKCUIMPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.435838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7006272
• LogD (pH = 7.4): 1.7006361
• Log P: 1.7006366
• 摩尔折射率: 102.3799 cm^3
• 极化性: 39.45235 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.58
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4