N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 428316
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CC(C(=O)N(Cc2noc(c2)C)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C)C)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)15-5-7-18(8-6-15)23-11-16(10-19(23)24)20(25)22(4)12-17-9-14(3)26-21-17/h5-9,13,16H,10-12H2,1-4H3
• InChIKey: RDDGRXUBIFROLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.266941
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9361463
• LogD (pH = 7.4): 1.9361476
• Log P: 1.9361476
• 摩尔折射率: 99.5066 cm^3
• 极化性: 37.692818 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.25
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5