N'-[2-(2-fluorophenoxy)ethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 448101
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: N(C(=O)CCC(=O)NCCOc1c(F)cccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C19H21FN2O3S/c1-26-17-9-5-3-7-15(17)22-19(24)11-10-18(23)21-12-13-25-16-8-4-2-6-14(16)20/h2-9H,10-13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: YSBQQKPJKYGRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(2-fluorophenoxy)ethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N'-[2-(2-fluorophenoxy)ethyl]-N-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.123131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.867521
• LogD (pH = 7.4): 2.8675203
• Log P: 2.867521
• 摩尔折射率: 102.0607 cm^3
• 极化性: 38.623634 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.64
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9