3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 741378
• 分子式: C18H20FNO3S
• 平均质量: 349.4197032
• 单一同位素质量: 349.11479273
• SMILES: C(=O)(NCc1cc(c(cc1)O)OC)CCSCc1ccc(F)cc1
• Canonical SMILES: COc1cc(CNC(=O)CCSCc2ccc(cc2)F)ccc1O
• InChI: InChI=1S/C18H20FNO3S/c1-23-17-10-14(4-7-16(17)21)11-20-18(22)8-9-24-12-13-2-5-15(19)6-3-13/h2-7,10,21H,8-9,11-12H2,1H3,(H,20,22)
• InChIKey: YRQLIGPPZVHNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-(4-hydroxy-3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.928684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2781487
• LogD (pH = 7.4): 3.2768893
• Log P: 3.2781646
• 摩尔折射率: 94.3787 cm^3
• 极化性: 36.189514 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.4
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8