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

• ChemBase编号: 551991
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1cc(O)ccc1
• Canonical SMILES: CC1CN(Cc2cccc(c2)O)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H19NO2/c1-13-10-18(11-14-5-4-7-16(19)9-14)12-15-6-2-3-8-17(15)20-13/h2-9,13,19H,10-12H2,1H3
• InChIKey: AGCZNRZIABKZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3754491
• LogD (pH = 7.4): 3.0302634
• Log P: 3.2708433
• 摩尔折射率: 80.1072 cm^3
• 极化性: 31.2169 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: 3.58
• LOG S: -2.68
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2