2-(dimethylamino)-N-{5-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)carbamoyl)amino]-2-methylphenyl}acetamide

• ChemBase编号: 538534
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(N(CC1(CO)CCC1)C)Nc1cc(NC(=O)CN(C)C)c(cc1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1ccc(c(c1)NC(=O)CN(C)C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-14-6-7-15(10-16(14)21-17(25)11-22(2)3)20-18(26)23(4)12-19(13-24)8-5-9-19/h6-7,10,24H,5,8-9,11-13H2,1-4H3,(H,20,26)(H,21,25)
• InChIKey: QJAYHVDWNOZMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.134069
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3777955
• LogD (pH = 7.4): 1.0907763
• Log P: 1.2897687
• 摩尔折射率: 105.4401 cm^3
• 极化性: 39.14678 Å^3
• 极化表面积: 84.91 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: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.22
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7