N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 365782
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(c(onc1C)C)CC(=O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CN(C(=O)C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-12-17(13(2)26-22-12)10-18(24)21-16-9-19(25)23(11-16)7-6-14-4-3-5-15(20)8-14/h3-5,8,16H,6-7,9-11H2,1-2H3,(H,21,24)
• InChIKey: DAJYYJOAFMJFKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5839837
• LogD (pH = 7.4): 1.5840305
• Log P: 1.5840311
• 摩尔折射率: 99.5409 cm^3
• 极化性: 37.770206 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.15
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6