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

• ChemBase编号: 328544
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN1[C@H](CO)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C19H26N2O4/c1-12-17(23-3)8-7-15(18(12)24-4)19-20-16(13(2)25-19)10-21-9-5-6-14(21)11-22/h7-8,14,22H,5-6,9-11H2,1-4H3/t14-/m0/s1
• InChIKey: INJYEKXAYKJKIL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24517743
• LogD (pH = 7.4): 1.5067145
• Log P: 2.1358788
• 摩尔折射率: 106.5103 cm^3
• 极化性: 37.61826 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.57
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 4