3-[(4-fluorophenyl)formamido]-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]propanamide

• ChemBase编号: 548968
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN3O3/c1-12-10-13(2)23-19(26-3)16(12)11-22-17(24)8-9-21-18(25)14-4-6-15(20)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: POWPRNHUWCDPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]propanamide
• 别名: 4-fluoro-N-(3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.2881155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8838403
• LogD (pH = 7.4): 1.9100275
• Log P: 1.9103721
• 摩尔折射率: 96.6175 cm^3
• 极化性: 36.187737 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7