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

• ChemBase编号: 847439
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(onc1C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-14-20(15(2)28-24-14)11-21(26)23-18-10-22(27)25(13-18)12-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,18H,10-13H2,1-2H3,(H,23,26)
• InChIKey: GFHWVBQLRHFLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.149325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6807545
• LogD (pH = 7.4): 1.6808014
• Log P: 1.680802
• 摩尔折射率: 106.4313 cm^3
• 极化性: 41.501995 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5