3-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 486560
• 分子式: C29H26N2O4
• 平均质量: 466.52774
• 单一同位素质量: 466.18925732
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C29H26N2O4/c32-28(27(21-8-3-1-4-9-21)22-10-5-2-6-11-22)23-13-14-26-25(18-23)19-30(16-17-35-26)29(33)24-12-7-15-31(34)20-24/h1-15,18,20,27-28,32H,16-17,19H2
• InChIKey: FVCBPHPOMBUZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyridin-1-ium-1-olate
• 别名: 1-{4-[(1-oxido-3-pyridinyl)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): 2.9930115
• LogD (pH = 7.4): 2.993014
• Log P: 2.9930143
• 摩尔折射率: 135.6123 cm^3
• 极化性: 51.18794 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.14
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5