methyl 4-({4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)thiophene-2-carboxylate

• ChemBase编号: 466739
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(scc(c1)CN1CCN(Cc2cc(F)ccc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O2S/c1-24-19(23)18-11-16(14-25-18)13-22-7-3-6-21(8-9-22)12-15-4-2-5-17(20)10-15/h2,4-5,10-11,14H,3,6-9,12-13H2,1H3
• InChIKey: XYBGWLOPFRSMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-({4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)thiophene-2-carboxylate
• 别名: methyl 4-{[4-(3-fluorobenzyl)-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): 0.8777235
• LogD (pH = 7.4): 2.6677153
• Log P: 3.6052554
• 摩尔折射率: 99.2604 cm^3
• 极化性: 37.893055 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6