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

• ChemBase编号: 760248
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)N2C(CCO)CCC2)c(cc1)OC
• Canonical SMILES: OCCC1CCCN1C(=O)Nc1cc(ccc1OC)c1nc2c(o1)cccn2
• InChI: InChI=1S/C20H22N4O4/c1-27-16-7-6-13(19-23-18-17(28-19)5-2-9-21-18)12-15(16)22-20(26)24-10-3-4-14(24)8-11-25/h2,5-7,9,12,14,25H,3-4,8,10-11H2,1H3,(H,22,26)
• InChIKey: PXMDQSHXTYATME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.701192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4812349
• LogD (pH = 7.4): 1.4812151
• Log P: 1.4812357
• 摩尔折射率: 115.4058 cm^3
• 极化性: 40.189976 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.35
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 5