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

• ChemBase编号: 599774
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CC(C(=O)N(Cc2noc(c2)C(C)C)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-14(2)16-6-8-19(9-7-16)25-12-17(10-21(25)26)22(27)24(5)13-18-11-20(15(3)4)28-23-18/h6-9,11,14-15,17H,10,12-13H2,1-5H3
• InChIKey: WISSTCNGJGKWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-1-(4-isopropylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-isopropyl-3-isoxazolyl)methyl]-1-(4-isopropylphenyl)-N-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): 2.8236418
• LogD (pH = 7.4): 2.8236427
• Log P: 2.8236427
• 摩尔折射率: 108.5022 cm^3
• 极化性: 41.367817 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.2
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6