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

• ChemBase编号: 619460
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C17H22N2O2/c1-12-5-3-6-14(9-12)17-18-16(13(2)21-17)10-19-8-4-7-15(19)11-20/h3,5-6,9,15,20H,4,7-8,10-11H2,1-2H3/t15-/m0/s1
• InChIKey: QJNWZVJFTRVNJP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[5-methyl-2-(3-methylphenyl)-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): -0.009638334
• LogD (pH = 7.4): 1.7537782
• Log P: 2.4512212
• 摩尔折射率: 93.5839 cm^3
• 极化性: 32.57784 Å^3
• 极化表面积: 49.5 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: 2.47
• LOG S: -2.79
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4