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

• ChemBase编号: 855003
• 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)N2[C@H](CO)CCC2)c(cc1)OC
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc(ccc1OC)c1nc2c(o1)cccn2
• InChI: InChI=1S/C19H20N4O4/c1-26-15-7-6-12(18-22-17-16(27-18)5-2-8-20-17)10-14(15)21-19(25)23-9-3-4-13(23)11-24/h2,5-8,10,13,24H,3-4,9,11H2,1H3,(H,21,25)/t13-/m0/s1
• InChIKey: DBEYXGJAMWPSPL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(hydroxymethyl)-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(hydroxymethyl)-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(hydroxymethyl)-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: 11.692055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4212751
• LogD (pH = 7.4): 1.421255
• Log P: 1.421276
• 摩尔折射率: 110.5404 cm^3
• 极化性: 38.35282 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: 1.23
• LOG S: -2.94
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 4