3-[(2-fluorophenyl)formamido]-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 567708
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)NCCC(=O)N(C(c2ncccc2)COC)C)c(F)cccc1
• Canonical SMILES: COCC(N(C(=O)CCNC(=O)c1ccccc1F)C)c1ccccn1
• InChI: InChI=1S/C19H22FN3O3/c1-23(17(13-26-2)16-9-5-6-11-21-16)18(24)10-12-22-19(25)14-7-3-4-8-15(14)20/h3-9,11,17H,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: MPMYGCHRUPSNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpropanamide
• 别名: 2-fluoro-N-{3-[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.286568
• LogD (pH = 7.4): 1.2987646
• Log P: 1.298923
• 摩尔折射率: 95.3714 cm^3
• 极化性: 36.349964 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.35
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8