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

• ChemBase编号: 395181
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1Cc2c(C1)cccc2)c1cccnc1
• InChI: InChI=1S/C23H22N2O2/c26-22-13-19(18-6-3-7-24-14-18)10-20-15-25(8-9-27-23(20)22)21-11-16-4-1-2-5-17(16)12-21/h1-7,10,13-14,21,26H,8-9,11-12,15H2
• InChIKey: ZSBNHJDOWWILPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0085517
• LogD (pH = 7.4): 2.8091304
• Log P: 3.63106
• 摩尔折射率: 106.4025 cm^3
• 极化性: 42.260906 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.72
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2