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

• ChemBase编号: 412199
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(nc(c(o1)C)CN1[C@H](CO)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c1-14-19(12-22-11-5-8-16(22)13-23)21-20(24-14)18-10-4-7-15-6-2-3-9-17(15)18/h2-4,6-7,9-10,16,23H,5,8,11-13H2,1H3/t16-/m0/s1
• InChIKey: ZGMLVNIVMSDCIH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[5-methyl-2-(1-naphthyl)-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): 0.3680413
• LogD (pH = 7.4): 2.1400123
• Log P: 2.9272766
• 摩尔折射率: 104.9929 cm^3
• 极化性: 38.3694 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: 3.15
• LOG S: -3.16
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4