4-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 543414
• 分子式: C20H21FN2O2S
• 平均质量: 372.4563432
• 单一同位素质量: 372.13077714
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(C(=O)CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN2O2S/c1-26-18-9-5-3-7-16(18)20(25)22-11-10-19(24)23(13-12-22)14-15-6-2-4-8-17(15)21/h2-9H,10-14H2,1H3
• InChIKey: PVCOVLZYIREIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[2-(methylthio)benzoyl]-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): 2.950511
• LogD (pH = 7.4): 2.950511
• Log P: 2.950511
• 摩尔折射率: 102.9483 cm^3
• 极化性: 38.834824 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.05
• LOG S: -2.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3