2-[(4-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}morpholine

• ChemBase编号: 830279
• 分子式: C18H20FNO3S
• 平均质量: 349.4197032
• 单一同位素质量: 349.11479273
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(F)cc2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO3S/c1-24-12-15-6-7-17(23-15)18(21)20-8-9-22-16(11-20)10-13-2-4-14(19)5-3-13/h2-7,16H,8-12H2,1H3
• InChIKey: JNMIVIVMUHKKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}morpholine
• 别名: 2-(4-fluorobenzyl)-4-{5-[(methylthio)methyl]-2-furoyl}morpholine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9637103
• LogD (pH = 7.4): 2.9637103
• Log P: 2.9637103
• 摩尔折射率: 93.1764 cm^3
• 极化性: 35.23938 Å^3
• 极化表面积: 42.68 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.12
• 极化表面积: 42.68 Å^2