3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 618069
• 分子式: C19H22FNO2S
• 平均质量: 347.4468832
• 单一同位素质量: 347.13552817
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)CCc1cc(F)ccc1
• Canonical SMILES: OCCN(C(=O)CCc1cccc(c1)F)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H22FNO2S/c1-24-18-8-5-16(6-9-18)14-21(11-12-22)19(23)10-7-15-3-2-4-17(20)13-15/h2-6,8-9,13,22H,7,10-12,14H2,1H3
• InChIKey: HNQPBBCPCYDKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: 3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.573572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5012624
• LogD (pH = 7.4): 3.5012624
• Log P: 3.5012624
• 摩尔折射率: 97.4624 cm^3
• 极化性: 37.330254 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.73
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8