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

• ChemBase编号: 315174
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: c12cc(C(C(C)C)O)ccc2OCCN(C1)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2)C(C(C)C)O
• InChI: InChI=1S/C23H29NO3/c1-4-12-26-21-8-6-5-7-19(21)15-24-11-13-27-22-10-9-18(14-20(22)16-24)23(25)17(2)3/h4-10,14,17,23,25H,1,11-13,15-16H2,2-3H3
• InChIKey: PRHIXRYFPQPEBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -3.54

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.229131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.904875
• LogD (pH = 7.4): 4.272905
• Log P: 4.4202185
• 摩尔折射率: 109.5637 cm^3
• 极化性: 42.711834 Å^3
• 极化表面积: 41.93 Å^2