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

• ChemBase编号: 422004
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: N1(Cc2c(cc(cc2)OC)O)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H23NO3/c1-26-20-12-11-18(21(25)13-20)14-24-15-19-9-5-6-10-22(19)27-23(16-24)17-7-3-2-4-8-17/h2-13,23,25H,14-16H2,1H3
• InChIKey: FWXKBOGPMYEWTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.088341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7680097
• LogD (pH = 7.4): 3.4747677
• Log P: 3.9698071
• 摩尔折射率: 106.4344 cm^3
• 极化性: 41.48545 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: -3.93
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3