4-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 654098
• 分子式: C22H18N4O3
• 平均质量: 386.40332
• 单一同位素质量: 386.13789046
• SMILES: n1c(noc1c1ccccc1)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1noc(n1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H18N4O3/c27-19-12-17(16-7-4-8-23-13-16)11-18-14-26(9-10-28-20(18)19)22-24-21(29-25-22)15-5-2-1-3-6-15/h1-8,11-13,27H,9-10,14H2
• InChIKey: XCWNOFDOTAWAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9247303
• LogD (pH = 7.4): 3.9806168
• Log P: 3.9841363
• 摩尔折射率: 120.2173 cm^3
• 极化性: 42.56364 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.08
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3