4-(1H-indol-2-ylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 544047
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cc2c([nH]1)cccc2)c1cccnc1
• InChI: InChI=1S/C23H21N3O2/c27-22-12-18(17-5-3-7-24-13-17)10-19-14-26(8-9-28-23(19)22)15-20-11-16-4-1-2-6-21(16)25-20/h1-7,10-13,25,27H,8-9,14-15H2
• InChIKey: KNUWMTBYLFQMMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.603921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0021372
• LogD (pH = 7.4): 3.3317602
• Log P: 3.4546702
• 摩尔折射率: 109.6317 cm^3
• 极化性: 44.70904 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.27
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3