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

• ChemBase编号: 504923
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(CN(C(=O)C2CN(C(=O)C2)c2ccc(cc2)C(C)C)C)c(onc1C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CC(CC1=O)C(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)16-6-8-18(9-7-16)24-11-17(10-20(24)25)21(26)23(5)12-19-14(3)22-27-15(19)4/h6-9,13,17H,10-12H2,1-5H3
• InChIKey: CZIQCNKJJLCLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.9860033
• LogD (pH = 7.4): 1.9860454
• Log P: 1.9860458
• 摩尔折射率: 104.6203 cm^3
• 极化性: 39.45122 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
• Acid pKa: 18.266972
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4