1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 516462
• 分子式: C15H20FNO2S
• 平均质量: 297.3882032
• 单一同位素质量: 297.11987811
• SMILES: N1(C(=O)CCSC)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H20FNO2S/c1-20-8-5-15(18)17-6-7-19-14(11-17)10-12-3-2-4-13(16)9-12/h2-4,9,14H,5-8,10-11H2,1H3
• InChIKey: GNCWVGVFCKFUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 2-(3-fluorobenzyl)-4-[3-(methylthio)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4723098
• LogD (pH = 7.4): 2.47231
• Log P: 2.47231
• 摩尔折射率: 79.6692 cm^3
• 极化性: 30.807535 Å^3
• 极化表面积: 29.54 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: 2.71
• LOG S: -3.36
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4