{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 702192
• 分子式: C15H22FNO4
• 平均质量: 299.3378832
• 单一同位素质量: 299.15328641
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C15H22FNO4/c1-19-14-5-12(13(16)6-15(14)20-2)8-17-3-4-21-10-11(7-17)9-18/h5-6,11,18H,3-4,7-10H2,1-2H3
• InChIKey: GODYKOMHQLMTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: [4-(2-fluoro-4,5-dimethoxybenzyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37141505
• LogD (pH = 7.4): 0.8019241
• Log P: 0.8871854
• 摩尔折射率: 77.6677 cm^3
• 极化性: 30.079443 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.59
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5