(2S)-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 761060
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15-19(14-25-13-5-8-20(25)21(23)26)24-22(27-15)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H2,23,26)/t20-/m0/s1
• InChIKey: MDASCAZYDFUIKR-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.592504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9633559
• LogD (pH = 7.4): 3.0339622
• Log P: 3.0983572
• 摩尔折射率: 115.3685 cm^3
• 极化性: 42.386204 Å^3
• 极化表面积: 72.36 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: 1
• Log P: 3.33
• LOG S: -3.38
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5