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

• ChemBase编号: 583235
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)C2CNCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1CNCC1
• InChI: InChI=1S/C19H21N3O3/c23-17-9-15(13-2-1-4-20-10-13)8-16-12-22(6-7-25-18(16)17)19(24)14-3-5-21-11-14/h1-2,4,8-10,14,21,23H,3,5-7,11-12H2
• InChIKey: ZZXGECCYYABAIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.536026
• LogD (pH = 7.4): -1.9803507
• Log P: -0.19464391
• 摩尔折射率: 94.0029 cm^3
• 极化性: 37.66105 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.05
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2