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

• ChemBase编号: 843946
• 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(Cc3c(Cl)cccc3)C2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H20ClN3O3/c1-3-15-17(11(2)25-21-15)18(24)20-13-8-16(23)22(10-13)9-12-6-4-5-7-14(12)19/h4-7,13H,3,8-10H2,1-2H3,(H,20,24)
• InChIKey: PFAMZGQNKROVHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0157335
• LogD (pH = 7.4): 2.01574
• Log P: 2.0157404
• 摩尔折射率: 95.3614 cm^3
• 极化性: 35.742065 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: 2.67
• LOG S: -3.79
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4