1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 842497
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)ncoc1C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN1C(=O)c1ncoc1C
• InChI: InChI=1S/C23H23N3O3/c1-15-6-3-7-17(12-15)18-8-4-9-19(13-18)25-22(27)20-10-5-11-26(20)23(28)21-16(2)29-14-24-21/h3-4,6-9,12-14,20H,5,10-11H2,1-2H3,(H,25,27)
• InChIKey: IZPLEEGLLSUERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.209204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.489227
• LogD (pH = 7.4): 3.4892263
• Log P: 3.489227
• 摩尔折射率: 112.2425 cm^3
• 极化性: 42.888416 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.68
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4