4-[2-(methylamino)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 827824
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)c1c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H21N3O3/c1-23-19-7-3-2-6-18(19)22(27)25-9-10-28-21-17(14-25)11-16(12-20(21)26)15-5-4-8-24-13-15/h2-8,11-13,23,26H,9-10,14H2,1H3
• InChIKey: NDEXFBRHMJNVHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8551388
• LogD (pH = 7.4): 2.9117522
• Log P: 2.9152808
• 摩尔折射率: 109.1906 cm^3
• 极化性: 41.859333 Å^3
• 极化表面积: 74.69 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: 1.84
• LOG S: -3.51
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3