3-{[(2,6-difluoro-3-methylphenyl)methyl](propan-2-yl)amino}propanamide

• ChemBase编号: 330078
• 分子式: C14H20F2N2O
• 平均质量: 270.3182064
• 单一同位素质量: 270.15436971
• SMILES: c1(CN(CCC(=O)N)C(C)C)c(c(ccc1F)C)F
• Canonical SMILES: NC(=O)CCN(C(C)C)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C14H20F2N2O/c1-9(2)18(7-6-13(17)19)8-11-12(15)5-4-10(3)14(11)16/h4-5,9H,6-8H2,1-3H3,(H2,17,19)
• InChIKey: YBGRXEXFPHEXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,6-difluoro-3-methylphenyl)methyl](propan-2-yl)amino}propanamide
• IUPAC传统名: 3-{[(2,6-difluoro-3-methylphenyl)methyl](isopropyl)amino}propanamide
• 别名: 3-[(2,6-difluoro-3-methylbenzyl)(isopropyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.999488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.35981038
• LogD (pH = 7.4): 2.0148597
• Log P: 2.3949041
• 摩尔折射率: 71.8483 cm^3
• 极化性: 27.075872 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.58
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6