N-[2-fluoro-5-({[3-(morpholin-4-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 437006
• 分子式: C18H27FN4O3
• 平均质量: 366.4303832
• 单一同位素质量: 366.20671896
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCCN2CCOCC2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCCN1CCOCC1
• InChI: InChI=1S/C18H27FN4O3/c1-13(2)17(24)22-16-12-14(4-5-15(16)19)21-18(25)20-6-3-7-23-8-10-26-11-9-23/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,24)(H2,20,21,25)
• InChIKey: POWACEKUVOBMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[3-(morpholin-4-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[3-(morpholin-4-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-[2-fluoro-5-({[(3-morpholin-4-ylpropyl)amino]carbonyl}amino)phenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.748077
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.108013
• LogD (pH = 7.4): 1.4488915
• Log P: 1.585125
• 摩尔折射率: 100.7342 cm^3
• 极化性: 37.164986 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.59
• LOG S: -3.23
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7