1-(4,5-dimethylthiophene-2-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 362494
• 分子式: C19H23FN2OS
• 平均质量: 346.4621232
• 单一同位素质量: 346.15151259
• SMILES: c1(sc(c(c1)C)C)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C19H23FN2OS/c1-14-12-18(24-15(14)2)19(23)22-9-3-8-21(10-11-22)13-16-4-6-17(20)7-5-16/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: WWJNJNQABLOMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5-dimethylthiophene-2-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(4,5-dimethylthiophene-2-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-[(4,5-dimethyl-2-thienyl)carbonyl]-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6442215
• LogD (pH = 7.4): 3.9824712
• Log P: 4.117656
• 摩尔折射率: 97.6617 cm^3
• 极化性: 36.449448 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.71
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3