3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 480154
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: N(C(=O)CCSCc1ccc(F)cc1)C(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2S/c1-23-12-17(16-4-2-3-10-20-16)21-18(22)9-11-24-13-14-5-7-15(19)8-6-14/h2-8,10,17H,9,11-13H2,1H3,(H,21,22)
• InChIKey: JKDIOSUNEYOYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-(2-methoxy-1-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.097869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7556536
• LogD (pH = 7.4): 2.7680135
• Log P: 2.7681816
• 摩尔折射率: 94.0443 cm^3
• 极化性: 36.535667 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.38
• LOG S: -2.48
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 9