1-[4-({3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethan-1-one

• ChemBase编号: 785765
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(C(=O)N2C[C@H](CC2)O)noc(c1)COc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N1CC[C@@H](C1)O)C(=O)C
• InChI: InChI=1S/C18H20N2O6/c1-11(21)12-3-4-16(17(7-12)24-2)25-10-14-8-15(19-26-14)18(23)20-6-5-13(22)9-20/h3-4,7-8,13,22H,5-6,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: DRQCMBLPXBWYIL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethanone
• 别名: 1-{4-[(3-{[(3S)-3-hydroxypyrrolidin-1-yl]carbonyl}isoxazol-5-yl)methoxy]-3-methoxyphenyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.805955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16651304
• LogD (pH = 7.4): 0.16651303
• Log P: 0.16651306
• 摩尔折射率: 92.678 cm^3
• 极化性: 34.89819 Å^3
• 极化表面积: 102.1 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: 7
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.79
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 6