2-fluoro-5-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl]amino}-N-methylbenzamide

• ChemBase编号: 382488
• 分子式: C16H20FN5O3
• 平均质量: 349.3601032
• 单一同位素质量: 349.15501775
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)N(Cc2n(ccn2)C)CCO)c1)F
• Canonical SMILES: OCCN(C(=O)Nc1ccc(c(c1)C(=O)NC)F)Cc1nccn1C
• InChI: InChI=1S/C16H20FN5O3/c1-18-15(24)12-9-11(3-4-13(12)17)20-16(25)22(7-8-23)10-14-19-5-6-21(14)2/h3-6,9,23H,7-8,10H2,1-2H3,(H,18,24)(H,20,25)
• InChIKey: VSTPNUYNEVSUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl]amino}-N-methylbenzamide
• IUPAC传统名: 2-fluoro-5-{[(2-hydroxyethyl)[(1-methylimidazol-2-yl)methyl]carbamoyl]amino}-N-methylbenzamide
• 别名: 2-fluoro-5-[({(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.7065735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7935903
• LogD (pH = 7.4): -0.26310426
• Log P: -0.24547532
• 摩尔折射率: 91.666 cm^3
• 极化性: 33.291924 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.35
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6