3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea

• ChemBase编号: 416101
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)N([C@@H]2[C@@H](O)COC2)CC)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C19H20N4O4/c1-2-23(14-10-26-11-15(14)24)19(25)21-13-6-3-5-12(9-13)18-22-17-16(27-18)7-4-8-20-17/h3-9,14-15,24H,2,10-11H2,1H3,(H,21,25)/t14-,15-/m0/s1
• InChIKey: POKSDHLJJIFWFA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea
• IUPAC传统名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 12.966451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3712238
• LogD (pH = 7.4): 1.3712232
• Log P: 1.3712244
• 摩尔折射率: 110.0295 cm^3
• 极化性: 38.369576 Å^3
• 极化表面积: 100.72 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 4