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

• ChemBase编号: 541072
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H22ClN3O3/c1-3-16-18(12(2)26-22-16)19(25)21-15-10-17(24)23(11-15)8-7-13-5-4-6-14(20)9-13/h4-6,9,15H,3,7-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: MIETUSANTOEBPA-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-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.413842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3043945
• LogD (pH = 7.4): 2.3044012
• Log P: 2.3044016
• 摩尔折射率: 100.1164 cm^3
• 极化性: 37.5702 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: 3.09
• LOG S: -4.54
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5