2-(ethylsulfanyl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 657747
• 分子式: C17H25FN2OS
• 平均质量: 324.4566032
• 单一同位素质量: 324.16716265
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)C(SCC)C
• Canonical SMILES: CCSC(C(=O)N1CCCN(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H25FN2OS/c1-3-22-14(2)17(21)20-10-4-9-19(11-12-20)13-15-5-7-16(18)8-6-15/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: NWVWEKDHRCCCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 2-(ethylsulfanyl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• 别名: 1-[2-(ethylthio)propanoyl]-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): 1.1040604
• LogD (pH = 7.4): 2.4771774
• Log P: 2.626687
• 摩尔折射率: 91.7757 cm^3
• 极化性: 35.30473 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: 3.07
• LOG S: -4.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5