1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 833121
• 分子式: C31H27NO4
• 平均质量: 477.55038
• 单一同位素质量: 477.19400835
• SMILES: C(=O)(N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C31H27NO4/c33-29(28(22-10-4-1-5-11-22)23-12-6-2-7-13-23)25-16-17-27-26(20-25)21-32(18-19-36-27)31(35)30(34)24-14-8-3-9-15-24/h1-17,20,28-29,33H,18-19,21H2
• InChIKey: WKDPLYXOUKFKIY-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-phenylethane-1,2-dione
• IUPAC传统名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethane-1,2-dione
• 别名: 2-[7-(1-hydroxy-2,2-diphenylethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 14.012885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3305025
• LogD (pH = 7.4): 5.330502
• Log P: 5.3305025
• 摩尔折射率: 139.3984 cm^3
• 极化性: 53.74428 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.23
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6