N-[2-fluoro-5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 830986
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCC2(O)CCCCC2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H26FN3O3/c1-12(2)16(23)22-15-10-13(6-7-14(15)19)21-17(24)20-11-18(25)8-4-3-5-9-18/h6-7,10,12,25H,3-5,8-9,11H2,1-2H3,(H,22,23)(H2,20,21,24)
• InChIKey: IELGRGBCZHALFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-{2-fluoro-5-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.746842
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.7579582
• LogD (pH = 7.4): 2.7579398
• Log P: 2.7579584
• 摩尔折射率: 95.9713 cm^3
• 极化性: 35.565887 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5