(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol

• ChemBase编号: 553958
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C25H26N2O3/c1-2-13-29-23-8-4-3-6-21(23)17-27-12-14-30-24-10-9-19(15-22(24)18-27)25(28)20-7-5-11-26-16-20/h2-11,15-16,25,28H,1,12-14,17-18H2
• InChIKey: DDUHJMLKYFCTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)(pyridin-3-yl)methanol
• 别名: {4-[2-(allyloxy)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.490644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1487424
• LogD (pH = 7.4): 3.543321
• Log P: 3.6827161
• 摩尔折射率: 118.2752 cm^3
• 极化性: 45.872402 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.78
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7