4-[(2-fluorophenyl)methyl]-N-[2-(methylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 759176
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3OS/c1-26-19-10-5-4-9-18(19)22-20(25)24-12-6-11-23(13-14-24)15-16-7-2-3-8-17(16)21/h2-5,7-10H,6,11-15H2,1H3,(H,22,25)
• InChIKey: KWTDZGRHLAHZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-N-[2-(methylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-N-[2-(methylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(2-fluorobenzyl)-N-[2-(methylthio)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.453935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0960472
• LogD (pH = 7.4): 3.541733
• Log P: 3.7272344
• 摩尔折射率: 107.8945 cm^3
• 极化性: 40.47744 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4