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

• ChemBase编号: 837639
• 分子式: C18H17FN2OS
• 平均质量: 328.4037832
• 单一同位素质量: 328.10456239
• SMILES: N#Cc1ccc(CNC(=O)CCSCc2ccc(F)cc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2OS/c19-17-7-5-16(6-8-17)13-23-10-9-18(22)21-12-15-3-1-14(11-20)2-4-15/h1-8H,9-10,12-13H2,(H,21,22)
• InChIKey: BENXXCGGOFGJBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.884323
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5954974
• LogD (pH = 7.4): 3.5954974
• Log P: 3.5954974
• 摩尔折射率: 91.6562 cm^3
• 极化性: 34.876835 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.73
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 7