2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(4-methylphenyl)propanamide

• ChemBase编号: 551383
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(c(c(CNC(C(=O)Nc2ccc(cc2)C)C)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(C(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C18H20F2N2O2/c1-11-4-7-14(8-5-11)22-18(23)12(2)21-10-13-6-9-15(24-3)17(20)16(13)19/h4-9,12,21H,10H2,1-3H3,(H,22,23)
• InChIKey: QARAGISFTOFDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(4-methylphenyl)propanamide
• IUPAC传统名: 2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}-N-(4-methylphenyl)propanamide
• 别名: 2-[(2,3-difluoro-4-methoxybenzyl)amino]-N-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.672684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8467505
• LogD (pH = 7.4): 3.3927271
• Log P: 3.653798
• 摩尔折射率: 90.099 cm^3
• 极化性: 33.638287 Å^3
• 极化表面积: 50.36 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: 3.4
• LOG S: -4.54
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6