methyl 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]benzoate

• ChemBase编号: 731483
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-26-20(25)16-5-3-15(4-6-16)19(24)23-12-2-11-22(13-14-23)18-9-7-17(21)8-10-18/h3-10H,2,11-14H2,1H3
• InChIKey: UQNYLCFMDUDZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]benzoate
• IUPAC传统名: methyl 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]benzoate
• 别名: methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1919262
• LogD (pH = 7.4): 3.2153103
• Log P: 3.2156167
• 摩尔折射率: 98.5855 cm^3
• 极化性: 36.477814 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4