N-(2-hydroxyethyl)-3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]propanamide

• ChemBase编号: 607808
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: C(=O)(C(COC)(C)C)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)C(COC)(C)C)Cc1ccccc1C
• InChI: InChI=1S/C16H25NO3/c1-13-7-5-6-8-14(13)11-17(9-10-18)15(19)16(2,3)12-20-4/h5-8,18H,9-12H2,1-4H3
• InChIKey: AYTMROQZHWWCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]propanamide
• 别名: N-(2-hydroxyethyl)-3-methoxy-2,2-dimethyl-N-(2-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.126748
• LogD (pH = 7.4): 2.126748
• Log P: 2.126748
• 摩尔折射率: 80.4337 cm^3
• 极化性: 31.182373 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.02
• LOG S: -2.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7