2-[(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase编号: 315336
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)Cc1c(O)cccc1
• Canonical SMILES: CC1CN(Cc2ccccc2O)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C18H21NO2/c1-13-7-8-18-16(9-13)12-19(10-14(2)21-18)11-15-5-3-4-6-17(15)20/h3-9,14,20H,10-12H2,1-2H3
• InChIKey: MUVKMKIEAOZUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC传统名: 2-[(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• 别名: 2-[(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.17118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94863045
• LogD (pH = 7.4): 2.6247134
• Log P: 3.2307415
• 摩尔折射率: 85.1484 cm^3
• 极化性: 32.982693 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.17
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2