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

• ChemBase编号: 463140
• 分子式: C19H31FN2O2
• 平均质量: 338.4600432
• 单一同位素质量: 338.23695646
• SMILES: N1(C(CN(CCC1)CCOCCO)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCCOCCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H31FN2O2/c1-16(2)19-15-21(10-12-24-13-11-23)8-3-9-22(19)14-17-4-6-18(20)7-5-17/h4-7,16,19,23H,3,8-15H2,1-2H3
• InChIKey: FLQJOUHIDJLYLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2006296
• LogD (pH = 7.4): 0.3054381
• Log P: 2.5314167
• 摩尔折射率: 96.4828 cm^3
• 极化性: 37.551216 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.47
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8