N-[2-fluoro-5-({[3-(pyridin-2-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 690534
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCCc2ncccc2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCCc1ccccn1
• InChI: InChI=1S/C19H23FN4O2/c1-13(2)18(25)24-17-12-15(8-9-16(17)20)23-19(26)22-11-5-7-14-6-3-4-10-21-14/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,24,25)(H2,22,23,26)
• InChIKey: VMBKIMHNYWVMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[3-(pyridin-2-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[3-(pyridin-2-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-[2-fluoro-5-({[(3-pyridin-2-ylpropyl)amino]carbonyl}amino)phenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.748073
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7915888
• LogD (pH = 7.4): 2.8383167
• Log P: 2.8389676
• 摩尔折射率: 100.1631 cm^3
• 极化性: 36.96582 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 2.75
• LOG S: -2.86
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7