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

• ChemBase编号: 596981
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: C(=O)(c1c(onc1)C)N1[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)[C@@H]1CCCN1C(=O)c1cnoc1C
• InChI: InChI=1S/C23H23N3O3/c1-15-6-3-7-17(12-15)18-8-4-9-19(13-18)25-22(27)21-10-5-11-26(21)23(28)20-14-24-29-16(20)2/h3-4,6-9,12-14,21H,5,10-11H2,1-2H3,(H,25,27)/t21-/m0/s1
• InChIKey: XGRKDWJCYSOUIU-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.52603
• LogD (pH = 7.4): 3.52603
• Log P: 3.5260308
• 摩尔折射率: 113.3471 cm^3
• 极化性: 42.887802 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: 1.85
• LOG S: -3.62
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4