1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 515055
• 分子式: C17H19ClN4O4
• 平均质量: 378.81016
• 单一同位素质量: 378.10948279
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(no2)C)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C17H19ClN4O4/c1-10-19-15(26-20-10)9-21(2)17(24)11-6-16(23)22(8-11)12-4-5-14(25-3)13(18)7-12/h4-5,7,11H,6,8-9H2,1-3H3
• InChIKey: PISOOBUENMHEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.266136
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0056995
• LogD (pH = 7.4): 1.0056995
• Log P: 1.0056995
• 摩尔折射率: 95.0818 cm^3
• 极化性: 35.921013 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.35
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5