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

• ChemBase编号: 845204
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(nc(c(o1)C)CN1[C@H](CO)CCC1)c1cocc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C14H18N2O3/c1-10-13(7-16-5-2-3-12(16)8-17)15-14(19-10)11-4-6-18-9-11/h4,6,9,12,17H,2-3,5,7-8H2,1H3/t12-/m0/s1
• InChIKey: ZVFZYMMSDFXXMZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(3-furyl)-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): -1.2199572
• LogD (pH = 7.4): 0.5156494
• Log P: 1.0780455
• 摩尔折射率: 81.0561 cm^3
• 极化性: 27.698305 Å^3
• 极化表面积: 62.64 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.3
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 4