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

• ChemBase编号: 836965
• 分子式: C30H28N2O3
• 平均质量: 464.55492
• 单一同位素质量: 464.20999277
• SMILES: N1(C(=O)Cc2cnccc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)Cc1cccnc1
• InChI: InChI=1S/C30H28N2O3/c33-28(18-22-8-7-15-31-20-22)32-16-17-35-27-14-13-25(19-26(27)21-32)30(34)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-15,19-20,29-30,34H,16-18,21H2
• InChIKey: SZRWXBKODNVHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-3-yl)ethanone
• 别名: 2,2-diphenyl-1-[4-(3-pyridinylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.012892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1523027
• LogD (pH = 7.4): 4.2321897
• Log P: 4.2333364
• 摩尔折射率: 136.3514 cm^3
• 极化性: 52.801605 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.56
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6