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

• ChemBase编号: 367067
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-2-15-17(20-11-25-15)18(24)21-14-9-16(23)22(10-14)7-6-12-4-3-5-13(19)8-12/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,21,24)
• InChIKey: WSWXKFBYAWETTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9582143
• LogD (pH = 7.4): 1.9582143
• Log P: 1.9582143
• 摩尔折射率: 94.3174 cm^3
• 极化性: 35.816628 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: 3.15
• LOG S: -3.87
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5