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

• ChemBase编号: 826007
• 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)ccc(c2)OC)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CCC1CN(Cc2ccc(c(c2)Cl)O)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C19H22ClNO3/c1-3-15-12-21(10-13-4-6-18(22)17(20)8-13)11-14-9-16(23-2)5-7-19(14)24-15/h4-9,15,22H,3,10-12H2,1-2H3
• InChIKey: FSIUEYRBRPIHOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9642134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0356538
• LogD (pH = 7.4): 4.1731277
• Log P: 4.114886
• 摩尔折射率: 95.8992 cm^3
• 极化性: 37.4423 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: 4.88
• LOG S: -3.46
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2