(2-ethoxy-5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenyl)methanol

• ChemBase编号: 774033
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O2/c1-2-26-21-9-4-17(14-18(21)16-25)15-23-10-3-11-24(13-12-23)20-7-5-19(22)6-8-20/h4-9,14,25H,2-3,10-13,15-16H2,1H3
• InChIKey: SXMGCUGNEUNNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45269096
• LogD (pH = 7.4): 2.211558
• Log P: 3.2873309
• 摩尔折射率: 104.2588 cm^3
• 极化性: 39.36934 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.31
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6