N-{2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]ethyl}propanamide

• ChemBase编号: 447860
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCNC(=O)CC
• Canonical SMILES: CCC(=O)NCCNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C16H25N3O2/c1-5-14(20)17-10-11-18-16(21)15(19(3)4)13-8-6-12(2)7-9-13/h6-9,15H,5,10-11H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: ABFVRHJPPJWBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]ethyl}propanamide
• IUPAC传统名: N-{2-[2-(dimethylamino)-2-(4-methylphenyl)acetamido]ethyl}propanamide
• 别名: N-(2-{[2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.434595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6186124
• LogD (pH = 7.4): 0.9659576
• Log P: 1.2571356
• 摩尔折射率: 84.2112 cm^3
• 极化性: 32.604 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.03
• LOG S: -2.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7