2-(3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 612306
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c21-18-5-7-19(8-6-18)23-10-2-9-22(11-12-23)16-17-3-1-4-20(15-17)25-14-13-24/h1,3-8,15,24H,2,9-14,16H2
• InChIKey: FHFOVXBGYZHCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039001748
• LogD (pH = 7.4): 1.7655246
• Log P: 3.0077708
• 摩尔折射率: 98.9866 cm^3
• 极化性: 37.53491 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: 2.61
• LOG S: -2.93
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6