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

• ChemBase编号: 632268
• 分子式: C18H21ClN4O4
• 平均质量: 392.83674
• 单一同位素质量: 392.12513285
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc(on2)C)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C18H21ClN4O4/c1-11-20-16(21-27-11)6-7-22(2)18(25)12-8-17(24)23(10-12)13-4-5-15(26-3)14(19)9-13/h4-5,9,12H,6-8,10H2,1-3H3
• InChIKey: HTKZJYUBOHCOLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.266586
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1964798
• LogD (pH = 7.4): 1.1964799
• Log P: 1.1964799
• 摩尔折射率: 99.7812 cm^3
• 极化性: 37.746376 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.59
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6