2-(dimethylamino)-2-(3-fluorophenyl)-N-{[(propan-2-yl)carbamoyl]methyl}acetamide

• ChemBase编号: 511639
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: c1(C(C(=O)NCC(=O)NC(C)C)N(C)C)cc(F)ccc1
• Canonical SMILES: CC(NC(=O)CNC(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C15H22FN3O2/c1-10(2)18-13(20)9-17-15(21)14(19(3)4)11-6-5-7-12(16)8-11/h5-8,10,14H,9H2,1-4H3,(H,17,21)(H,18,20)
• InChIKey: DMZJTINKYHYMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[(propan-2-yl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(isopropylcarbamoyl)methyl]acetamide
• 别名: N~2~-[(dimethylamino)(3-fluorophenyl)acetyl]-N~1~-isopropylglycinamide

理论计算性质

JChem

• Acid pKa: 12.113608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.303788
• LogD (pH = 7.4): 0.7675742
• Log P: 0.8321173
• 摩尔折射率: 79.3368 cm^3
• 极化性: 30.524582 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6