2-(dimethylamino)-N-(5-{[(3-methoxy-3-methylbutyl)carbamoyl]amino}-2-methylphenyl)acetamide

• ChemBase编号: 760483
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(NC(=O)CN(C)C)cc(NC(=O)NCCC(OC)(C)C)ccc1C
• Canonical SMILES: COC(CCNC(=O)Nc1ccc(c(c1)NC(=O)CN(C)C)C)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-13-7-8-14(11-15(13)21-16(23)12-22(4)5)20-17(24)19-10-9-18(2,3)25-6/h7-8,11H,9-10,12H2,1-6H3,(H,21,23)(H2,19,20,24)
• InChIKey: WPDUKCVRXPZBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(5-{[(3-methoxy-3-methylbutyl)carbamoyl]amino}-2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(5-{[(3-methoxy-3-methylbutyl)carbamoyl]amino}-2-methylphenyl)acetamide
• 别名: N~1~-[5-({[(3-methoxy-3-methylbutyl)amino]carbonyl}amino)-2-methylphenyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.191162
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21373616
• LogD (pH = 7.4): 1.2548512
• Log P: 1.4538529
• 摩尔折射率: 102.7935 cm^3
• 极化性: 38.103634 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.78
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8