2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole

• ChemBase编号: 530594
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1ncc2c1nccc2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1ncc2c1nccc2)C
• InChI: InChI=1S/C19H16N4O4/c1-11-14(9-23-18-12(8-21-23)4-3-5-20-18)22-19(27-11)13-6-15(24-2)17-16(7-13)25-10-26-17/h3-8H,9-10H2,1-2H3
• InChIKey: XMFMXSKRWOGKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• 别名: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.007485
• LogD (pH = 7.4): 2.0075033
• Log P: 2.0075035
• 摩尔折射率: 116.366 cm^3
• 极化性: 37.45984 Å^3
• 极化表面积: 84.43 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: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 4