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

• ChemBase编号: 623436
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-16-21(14-24-13-5-8-20(24)15-25)23-22(26-16)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,20,25H,5,8,13-15H2,1H3/t20-/m0/s1
• InChIKey: CBVBUSOUBNXZDH-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}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.145815
• LogD (pH = 7.4): 2.9065065
• Log P: 3.5850253
• 摩尔折射率: 113.6789 cm^3
• 极化性: 41.82359 Å^3
• 极化表面积: 49.5 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: 3.86
• LOG S: -4.07
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5