2-[(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase编号: 345383
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)Cc1c(O)cccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1ccccc1O
• InChI: InChI=1S/C18H21NO3/c1-13-10-19(11-14-5-3-4-6-17(14)20)12-15-7-8-16(21-2)9-18(15)22-13/h3-9,13,20H,10-12H2,1-2H3
• InChIKey: XHBJVDLRWUHQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC传统名: 2-[(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• 别名: 2-[(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.983343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61559904
• LogD (pH = 7.4): 2.3476229
• Log P: 2.7158372
• 摩尔折射率: 86.5704 cm^3
• 极化性: 33.7204 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.49
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2