methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 721966
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(scc(c1)CN1CCN(c2ccc(cc2)F)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2S/c1-23-18(22)17-11-14(13-24-17)12-20-7-2-8-21(10-9-20)16-5-3-15(19)4-6-16/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: DYNSOQUPZPBYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4928635
• LogD (pH = 7.4): 3.2241719
• Log P: 3.7719023
• 摩尔折射率: 95.1463 cm^3
• 极化性: 35.68468 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5