N-[(2-fluorophenyl)methyl]-2-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 342029
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(CC(NCC(=O)NCc2c(F)cccc2)C)ncccc1C
• Canonical SMILES: O=C(NCc1ccccc1F)CNC(Cc1ncccc1C)C
• InChI: InChI=1S/C18H22FN3O/c1-13-6-5-9-20-17(13)10-14(2)21-12-18(23)22-11-15-7-3-4-8-16(15)19/h3-9,14,21H,10-12H2,1-2H3,(H,22,23)
• InChIKey: DQCAJUVPSYGGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-{[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.643462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4634243
• LogD (pH = 7.4): 1.2571225
• Log P: 2.324295
• 摩尔折射率: 88.4188 cm^3
• 极化性: 34.143047 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: 2.12
• LOG S: -2.01
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7