2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide

• ChemBase编号: 480520
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(C(C(=O)NCCNC(=O)c2cnccc2)N(C)C)c(F)cccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H21FN4O2/c1-23(2)16(14-7-3-4-8-15(14)19)18(25)22-11-10-21-17(24)13-6-5-9-20-12-13/h3-9,12,16H,10-11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: IELVBEWBSXDERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• 别名: N-(2-{[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.584949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0074960995
• LogD (pH = 7.4): 0.7934323
• Log P: 0.8223824
• 摩尔折射率: 93.2731 cm^3
• 极化性: 35.321552 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7