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

• ChemBase编号: 412078
• 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)Cc1cc(O)ccc1
• Canonical SMILES: CC1CN(Cc2cccc(c2)O)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C18H21NO2/c1-13-6-7-18-16(8-13)12-19(10-14(2)21-18)11-15-4-3-5-17(20)9-15/h3-9,14,20H,10-12H2,1-2H3
• InChIKey: RHXBNXBKMXKYJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.426012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8275421
• LogD (pH = 7.4): 3.5045788
• Log P: 3.7766886
• 摩尔折射率: 85.1484 cm^3
• 极化性: 32.982475 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: 4.08
• LOG S: -3.24
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2