1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-hydroxyphenyl)-2-phenylpropan-1-one

• ChemBase编号: 659889
• 分子式: C30H26ClNO4
• 平均质量: 499.98474
• 单一同位素质量: 499.155036
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C30H26ClNO4/c31-25-8-4-7-22(17-25)23-16-24-19-32(13-14-36-29(24)28(34)18-23)30(35)27(21-5-2-1-3-6-21)15-20-9-11-26(33)12-10-20/h1-12,16-18,27,33-34H,13-15,19H2
• InChIKey: VQZZABCQEJZNFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.266376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.412105
• LogD (pH = 7.4): 6.4063287
• Log P: 6.412179
• 摩尔折射率: 141.2613 cm^3
• 极化性: 55.738415 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.66
• LOG S: -6.31
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5