N-{2-fluoro-5-[({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 469612
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: C1(CC1)(CNC(=O)Nc1cc(NC(=O)C)c(cc1)F)COc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C)F)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C20H22FN3O3/c1-14(25)23-18-11-15(7-8-17(18)21)24-19(26)22-12-20(9-10-20)13-27-16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3,(H,23,25)(H2,22,24,26)
• InChIKey: FBLGSPLAOLHMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.919672
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6934574
• LogD (pH = 7.4): 2.6934452
• Log P: 2.6934576
• 摩尔折射率: 101.9485 cm^3
• 极化性: 37.8255 Å^3
• 极化表面积: 79.46 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: 3.21
• LOG S: -4.65
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7