N-[5-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]-2-methylpropanamide

• ChemBase编号: 437367
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCn2c(ncc2)CC)ccc1F
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C18H24FN5O2/c1-4-16-20-7-9-24(16)10-8-21-18(26)22-13-5-6-14(19)15(11-13)23-17(25)12(2)3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,23,25)(H2,21,22,26)
• InChIKey: HREAKQXSNKVWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]-2-methylpropanamide
• IUPAC传统名: N-[5-({[2-(2-ethylimidazol-1-yl)ethyl]carbamoyl}amino)-2-fluorophenyl]-2-methylpropanamide
• 别名: N-{5-[({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]amino}carbonyl)amino]-2-fluorophenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.747941
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4625692
• LogD (pH = 7.4): 2.2606077
• Log P: 2.4555485
• 摩尔折射率: 99.7833 cm^3
• 极化性: 36.475647 Å^3
• 极化表面积: 88.05 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: 2.11
• LOG S: -3.64
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7