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

• ChemBase编号: 544475
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: c1(CN2Cc3c(OC(C2)c2ccccc2)cccc3)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CC(Oc2c(C1)cccc2)c1ccccc1)O
• InChI: InChI=1S/C23H23NO3/c1-26-22-13-7-11-20(25)19(22)15-24-14-18-10-5-6-12-21(18)27-23(16-24)17-8-3-2-4-9-17/h2-13,23,25H,14-16H2,1H3
• InChIKey: PUWLIMDTXPYFGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.034534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8715322
• LogD (pH = 7.4): 3.5946634
• Log P: 4.014729
• 摩尔折射率: 106.4344 cm^3
• 极化性: 41.485703 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.03
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3