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

• ChemBase编号: 611347
• 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)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-2-14-9-16(25-21-14)18(24)20-15-10-17(23)22(11-15)7-6-12-4-3-5-13(19)8-12/h3-5,8-9,15H,2,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: ITAGVWVQIXOJMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.577613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.02484
• LogD (pH = 7.4): 2.0248158
• Log P: 2.0248413
• 摩尔折射率: 94.8442 cm^3
• 极化性: 35.81716 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: 3.5
• LOG S: -4.51
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5