2-(dimethylamino)-N-[2-methyl-5-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 512121
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)c(cc1)C)NC(Cc1cscc1)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NC(Cc1cscc1)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-5-6-16(10-17(13)22-18(24)11-23(3)4)21-19(25)20-14(2)9-15-7-8-26-12-15/h5-8,10,12,14H,9,11H2,1-4H3,(H,22,24)(H2,20,21,25)
• InChIKey: YOTOIHOEKHUIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-5-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-5-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{2-methyl-5-[({[1-methyl-2-(3-thienyl)ethyl]amino}carbonyl)amino]phenyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.182865
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2862813
• LogD (pH = 7.4): 2.7548673
• Log P: 2.9538682
• 摩尔折射率: 108.7198 cm^3
• 极化性: 40.12886 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7