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

• ChemBase编号: 356357
• 分子式: C18H20ClNO2
• 平均质量: 317.8099
• 单一同位素质量: 317.11825657
• SMILES: N1(Cc2c(OC(C1)CC)cc(cc2)Cl)Cc1c(O)cccc1
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)Cc1ccccc1O
• InChI: InChI=1S/C18H20ClNO2/c1-2-16-12-20(10-13-5-3-4-6-17(13)21)11-14-7-8-15(19)9-18(14)22-16/h3-9,16,21H,2,10-12H2,1H3
• InChIKey: RUKIMEFNMCSFAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.866178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1936567
• LogD (pH = 7.4): 3.9018292
• Log P: 4.18925
• 摩尔折射率: 89.436 cm^3
• 极化性: 34.906338 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -3.57
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2