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

• ChemBase编号: 840525
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(C(=O)C2NCC=C2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1C=CCN1
• InChI: InChI=1S/C19H19N3O3/c23-17-10-14(13-3-1-5-20-11-13)9-15-12-22(7-8-25-18(15)17)19(24)16-4-2-6-21-16/h1-5,9-11,16,21,23H,6-8,12H2
• InChIKey: FRLQMZGDAIPOBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.727112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.134051
• LogD (pH = 7.4): -0.70062536
• Log P: 0.56028235
• 摩尔折射率: 94.5555 cm^3
• 极化性: 37.42104 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: 1.08
• LOG S: -2.58
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2