N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 548329
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(no1)COC)c1ccc(cc1)C(C)C
• Canonical SMILES: COCc1noc(n1)CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H24N4O4/c1-12(2)13-4-6-15(7-5-13)23-10-14(8-18(23)24)19(25)20-9-17-21-16(11-26-3)22-27-17/h4-7,12,14H,8-11H2,1-3H3,(H,20,25)
• InChIKey: UZNYTKBKOKYCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.300745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4004157
• LogD (pH = 7.4): 1.4004108
• Log P: 1.4004158
• 摩尔折射率: 99.5613 cm^3
• 极化性: 37.63934 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.63
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7