4-{furo[3,2-c]pyridin-4-yl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 614467
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(c2c(occ2)ccn1)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nccc2c1cco2)c1cccnc1
• InChI: InChI=1S/C21H17N3O3/c25-18-11-15(14-2-1-5-22-12-14)10-16-13-24(7-9-27-20(16)18)21-17-4-8-26-19(17)3-6-23-21/h1-6,8,10-12,25H,7,9,13H2
• InChIKey: MXPZPIGKPRMGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{furo[3,2-c]pyridin-4-yl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{furo[3,2-c]pyridin-4-yl}-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-furo[3,2-c]pyridin-4-yl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6014595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8617938
• LogD (pH = 7.4): 3.1313324
• Log P: 3.1384628
• 摩尔折射率: 101.5513 cm^3
• 极化性: 40.682766 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 2