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

• ChemBase编号: 838871
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)C2NCCOC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1COCCN1
• InChI: InChI=1S/C19H21N3O4/c23-17-9-14(13-2-1-3-20-10-13)8-15-11-22(5-7-26-18(15)17)19(24)16-12-25-6-4-21-16/h1-3,8-10,16,21,23H,4-7,11-12H2
• InChIKey: JUOYHUQUHFRBPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.602504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1639547
• LogD (pH = 7.4): 0.27926674
• Log P: 0.44023472
• 摩尔折射率: 95.2804 cm^3
• 极化性: 38.35368 Å^3

Provided by Chembridge

• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.76