4-(2,6-dimethylhept-5-en-1-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 551200
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1cccnc1)CCC=C(C)C
• InChI: InChI=1S/C23H30N2O2/c1-17(2)6-4-7-18(3)15-25-10-11-27-23-21(16-25)12-20(13-22(23)26)19-8-5-9-24-14-19/h5-6,8-9,12-14,18,26H,4,7,10-11,15-16H2,1-3H3
• InChIKey: NBEVJNPUGAFVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylhept-5-en-1-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2,6-dimethylhept-5-en-1-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2,6-dimethyl-5-hepten-1-yl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6325245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8628811
• LogD (pH = 7.4): 3.6691084
• Log P: 4.436678
• 摩尔折射率: 111.6019 cm^3
• 极化性: 44.374702 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 5.32
• LOG S: -4.72
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6