methyl 3-{[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]amino}benzoate

• ChemBase编号: 630290
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O3/c1-27-19(25)15-4-2-5-17(14-15)22-20(26)24-11-3-10-23(12-13-24)18-8-6-16(21)7-9-18/h2,4-9,14H,3,10-13H2,1H3,(H,22,26)
• InChIKey: QCKJUGBXLYPTST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonylamino]benzoate
• 别名: methyl 3-({[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.997936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2456057
• LogD (pH = 7.4): 3.2688358
• Log P: 3.2691412
• 摩尔折射率: 103.0468 cm^3
• 极化性: 37.827835 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4