N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 681575
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H23N3O4/c1-12-18(13(2)26-21-12)19(24)20-15-10-17(23)22(11-15)9-8-14-4-6-16(25-3)7-5-14/h4-7,15H,8-11H2,1-3H3,(H,20,24)
• InChIKey: RZGOBQTZZIYPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.435842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84214044
• LogD (pH = 7.4): 0.8421493
• Log P: 0.8421498
• 摩尔折射率: 97.1479 cm^3
• 极化性: 36.369083 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5