3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 505947
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: N(C(=O)CCSCc1ccc(F)cc1)(C(c1cnccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C18H21FN2OS/c1-14(16-4-3-10-20-12-16)21(2)18(22)9-11-23-13-15-5-7-17(19)8-6-15/h3-8,10,12,14H,9,11,13H2,1-2H3
• InChIKey: GWXFVTCZELHZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-methyl-N-(1-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0931087
• LogD (pH = 7.4): 3.1610227
• Log P: 3.16198
• 摩尔折射率: 93.0932 cm^3
• 极化性: 35.829704 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.94
• LOG S: -2.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7