2-[(3-fluorophenyl)methyl]-4-[2-(methylsulfanyl)benzoyl]morpholine

• ChemBase编号: 549808
• 分子式: C19H20FNO2S
• 平均质量: 345.4310032
• 单一同位素质量: 345.11987811
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(F)ccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H20FNO2S/c1-24-18-8-3-2-7-17(18)19(22)21-9-10-23-16(13-21)12-14-5-4-6-15(20)11-14/h2-8,11,16H,9-10,12-13H2,1H3
• InChIKey: HTSWDCMIXMPWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[2-(methylsulfanyl)benzoyl]morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[2-(methylsulfanyl)benzoyl]morpholine
• 别名: 2-(3-fluorobenzyl)-4-[2-(methylthio)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8965583
• LogD (pH = 7.4): 3.8965583
• Log P: 3.8965583
• 摩尔折射率: 96.0174 cm^3
• 极化性: 36.469757 Å^3
• 极化表面积: 29.54 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: 3.66
• LOG S: -4.75
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3