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

• ChemBase编号: 327999
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2cc(ncc2)CC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H21N3O3/c1-2-19-11-15(5-7-24-19)22(27)25-8-9-28-21-18(14-25)10-17(12-20(21)26)16-4-3-6-23-13-16/h3-7,10-13,26H,2,8-9,14H2,1H3
• InChIKey: QRLUKGIBBONQNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.337517
• LogD (pH = 7.4): 2.403092
• Log P: 2.4067364
• 摩尔折射率: 106.0583 cm^3
• 极化性: 41.582947 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.85
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3