1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 429572
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCc2cnccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCc1cccnc1
• InChI: InChI=1S/C22H21N3O3/c26-20-12-18(17-4-2-8-24-14-17)11-19-15-25(9-10-28-22(19)20)21(27)6-5-16-3-1-7-23-13-16/h1-4,7-8,11-14,26H,5-6,9-10,15H2
• InChIKey: XAGTZLMQVFGLNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.848248
• LogD (pH = 7.4): 1.994723
• Log P: 1.9995644
• 摩尔折射率: 105.4923 cm^3
• 极化性: 41.878464 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.8
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4