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

• ChemBase编号: 432319
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(nc(c(o1)C)CN1[C@H](CO)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C21H24N2O3/c1-14-19(12-23-11-5-6-15(23)13-24)22-21(26-14)18-9-10-20(25-2)17-8-4-3-7-16(17)18/h3-4,7-10,15,24H,5-6,11-13H2,1-2H3/t15-/m0/s1
• InChIKey: AFARLIYJKIZMCE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(4-methoxy-1-naphthyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2175832
• LogD (pH = 7.4): 1.9891435
• Log P: 2.7696054
• 摩尔折射率: 111.4561 cm^3
• 极化性: 40.859898 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.33
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4