N-[(2-fluorophenyl)methyl]-2-{[2-methyl-1-(pyridin-2-yl)propyl]amino}acetamide

• ChemBase编号: 671104
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N(C(c1ncccc1)C(C)C)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNC(c1ccccn1)C(C)C
• InChI: InChI=1S/C18H22FN3O/c1-13(2)18(16-9-5-6-10-20-16)22-12-17(23)21-11-14-7-3-4-8-15(14)19/h3-10,13,18,22H,11-12H2,1-2H3,(H,21,23)
• InChIKey: SHYWJZQHVCXHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[2-methyl-1-(pyridin-2-yl)propyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[2-methyl-1-(pyridin-2-yl)propyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-[(2-methyl-1-pyridin-2-ylpropyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.571318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6664354
• LogD (pH = 7.4): 2.279026
• Log P: 2.6135454
• 摩尔折射率: 87.7489 cm^3
• 极化性: 34.29283 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 2.38
• LOG S: -2.23
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7