(2R)-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)oxolane-2-carboxamide

• ChemBase编号: 666826
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)[C@@H]2OCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1CCCO1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C18H17N3O4/c1-23-13-7-6-11(18-21-16-14(25-18)4-2-8-19-16)10-12(13)20-17(22)15-5-3-9-24-15/h2,4,6-8,10,15H,3,5,9H2,1H3,(H,20,22)/t15-/m1/s1
• InChIKey: PDJNTSPELVYZQO-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)oxolane-2-carboxamide
• 别名: (2R)-N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.424121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.975638
• LogD (pH = 7.4): 1.9756
• Log P: 1.9756391
• 摩尔折射率: 102.3065 cm^3
• 极化性: 35.44148 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 1.33
• LOG S: -2.81
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 4