2-{[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-5-methoxyphenol

• ChemBase编号: 828869
• 分子式: C25H26ClNO5
• 平均质量: 455.93064
• 单一同位素质量: 455.14995062
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCOc2c(C1)cc(cc2OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C25H26ClNO5/c1-29-20-6-4-16(22(28)13-20)14-27-8-9-32-25-18(15-27)10-17(11-24(25)31-3)21-12-19(26)5-7-23(21)30-2/h4-7,10-13,28H,8-9,14-15H2,1-3H3
• InChIKey: GKYCUALKDDDEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-5-methoxyphenol
• IUPAC传统名: 2-{[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-5-methoxyphenol
• 别名: 2-{[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.781905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.642456
• LogD (pH = 7.4): 4.296385
• Log P: 4.5120435
• 摩尔折射率: 125.019 cm^3
• 极化性: 49.714016 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.98
• LOG S: -4.74
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 3