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

• ChemBase编号: 477655
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(noc(c1)C)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C20H19N3O3/c1-13-9-18(22-26-13)20(25)21-16-10-19(24)23(12-16)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-9,16H,10-12H2,1H3,(H,21,25)
• InChIKey: BAEUMCFXMFGRMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.528383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9551167
• LogD (pH = 7.4): 1.9551139
• Log P: 1.9551167
• 摩尔折射率: 97.4164 cm^3
• 极化性: 37.69455 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: 3.02
• LOG S: -3.92
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4