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

• ChemBase编号: 350313
• 分子式: C23H20N2O3
• 平均质量: 372.4165
• 单一同位素质量: 372.14739251
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)/C=C/c2ccccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)/C=C/c1ccccc1
• InChI: InChI=1S/C23H20N2O3/c26-21-14-19(18-7-4-10-24-15-18)13-20-16-25(11-12-28-23(20)21)22(27)9-8-17-5-2-1-3-6-17/h1-10,13-15,26H,11-12,16H2/b9-8+
• InChIKey: WHNIGWNCSAEHQM-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2383552
• LogD (pH = 7.4): 3.294241
• Log P: 3.2977602
• 摩尔折射率: 108.7425 cm^3
• 极化性: 42.631058 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.64
• LOG S: -4.17
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3