2-(dimethylamino)-N-[5-({[1-(methoxymethyl)cyclopentyl]carbamoyl}amino)-2-methylphenyl]acetamide

• ChemBase编号: 716909
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1cc(NC(=O)CN(C)C)c(cc1)C
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccc(c(c1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-14-7-8-15(11-16(14)21-17(24)12-23(2)3)20-18(25)22-19(13-26-4)9-5-6-10-19/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,21,24)(H2,20,22,25)
• InChIKey: NMXNUTSKUKTVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.16973
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.30762777
• LogD (pH = 7.4): 1.7762121
• Log P: 1.975212
• 摩尔折射率: 105.1739 cm^3
• 极化性: 39.218338 Å^3
• 极化表面积: 82.7 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: 1.42
• LOG S: -3.06
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7