2,2-diphenyl-1-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol

• ChemBase编号: 577553
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C30H30N2O4/c1-20(2)27-18-25(31-36-27)30(34)32-15-16-35-26-14-13-23(17-24(26)19-32)29(33)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17-18,20,28-29,33H,15-16,19H2,1-2H3
• InChIKey: PBQBMRFXABDXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol
• IUPAC传统名: 1-[4-(5-isopropyl-1,2-oxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• 别名: 1-{4-[(5-isopropyl-3-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethanol

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): 5.3082957
• LogD (pH = 7.4): 5.3082957
• Log P: 5.3082957
• 摩尔折射率: 139.6722 cm^3
• 极化性: 53.063763 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.47
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5