4-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2-ethoxyphenol

• ChemBase编号: 596674
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H22ClNO3/c1-3-23-19-8-14(4-6-17(19)22)11-21-10-13(2)24-18-7-5-16(20)9-15(18)12-21/h4-9,13,22H,3,10-12H2,1-2H3
• InChIKey: ZDNRFKCVXBVHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2-ethoxyphenol
• IUPAC传统名: 4-[(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-2-ethoxyphenol
• 别名: 4-[(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.916073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0671737
• LogD (pH = 7.4): 4.1567273
• Log P: 4.2261105
• 摩尔折射率: 96.1238 cm^3
• 极化性: 37.41867 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: -4.01
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2