2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}morpholine

• ChemBase编号: 366720
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(N2CC(Cc3nc(no3)COC)OCC2)ccc2c1[nH]cc2
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H19N5O3/c1-22-10-13-18-15(24-20-13)8-12-9-21(6-7-23-12)14-3-2-11-4-5-17-16(11)19-14/h2-5,12H,6-10H2,1H3,(H,17,19)
• InChIKey: BQARMFMVAWBEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}morpholine
• 别名: 6-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.498564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4673826
• LogD (pH = 7.4): 1.9820666
• Log P: 1.995304
• 摩尔折射率: 88.7599 cm^3
• 极化性: 33.324856 Å^3
• 极化表面积: 89.3 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: 1
• Log P: -0.13
• LOG S: -2.8
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 5