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

• ChemBase编号: 844801
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: n1(nnnc1)CC(=O)N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)Cn1cnnn1
• InChI: InChI=1S/C26H25N5O3/c32-24(17-31-18-27-28-29-31)30-13-14-34-23-12-11-21(15-22(23)16-30)26(33)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,15,18,25-26,33H,13-14,16-17H2
• InChIKey: MQUOMDXUEUVEAA-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-(1H-1,2,3,4-tetrazol-1-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-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2,2-diphenyl-1-[4-(1H-tetrazol-1-ylacetyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6707098
• LogD (pH = 7.4): 2.6707098
• Log P: 2.6707098
• 摩尔折射率: 140.7619 cm^3
• 极化性: 48.75176 Å^3
• 极化表面积: 93.37 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: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.18
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6