4-[(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2-methoxyphenol

• ChemBase编号: 351228
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(Cc2c(OC(C1)CC)cc(cc2)Cl)Cc1cc(c(cc1)O)OC
• Canonical SMILES: CCC1CN(Cc2ccc(c(c2)OC)O)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C19H22ClNO3/c1-3-16-12-21(10-13-4-7-17(22)19(8-13)23-2)11-14-5-6-15(20)9-18(14)24-16/h4-9,16,22H,3,10-12H2,1-2H3
• InChIKey: QMXSNCOOCHUGBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9292555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0511913
• LogD (pH = 7.4): 4.288451
• Log P: 4.391825
• 摩尔折射率: 95.8992 cm^3
• 极化性: 37.427242 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: 4.81
• LOG S: -3.6
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2