4-[(3-fluorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 522420
• 分子式: C20H23FN2OS
• 平均质量: 358.4728232
• 单一同位素质量: 358.15151259
• SMILES: N1(C(=O)CCN(Cc2ccc(SC)cc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2OS/c1-25-19-7-5-16(6-8-19)14-22-10-9-20(24)23(12-11-22)15-17-3-2-4-18(21)13-17/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: WBCWLRBNWYLBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-[4-(methylthio)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8866967
• LogD (pH = 7.4): 3.379368
• Log P: 3.5939155
• 摩尔折射率: 102.6192 cm^3
• 极化性: 39.345394 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4