1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 638272
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nocc2)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C17H18ClN3O4/c1-20(10-12-5-6-25-19-12)17(23)11-7-16(22)21(9-11)13-3-4-15(24-2)14(18)8-13/h3-6,8,11H,7,9-10H2,1-2H3
• InChIKey: CDRXYRHIMLIHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-(3-isoxazolylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.266178
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9379504
• LogD (pH = 7.4): 0.93795055
• Log P: 0.93795055
• 摩尔折射率: 91.4341 cm^3
• 极化性: 34.991985 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.19
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5