(2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-acetamido-3-(1H-imidazol-4-yl)propanamide

• ChemBase编号: 739844
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)c(c2)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)[C@@H](NC(=O)C)Cc1c[nH]cn1)C
• InChI: InChI=1S/C19H20N4O4/c1-10-5-18(25)27-17-4-11(2)15(7-14(10)17)23-19(26)16(22-12(3)24)6-13-8-20-9-21-13/h4-5,7-9,16H,6H2,1-3H3,(H,20,21)(H,22,24)(H,23,26)/t16-/m0/s1
• InChIKey: STJFLGKXCBFSSY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-acetamido-3-(1H-imidazol-4-yl)propanamide
• IUPAC传统名: (2S)-N-(4,7-dimethyl-2-oxochromen-6-yl)-2-acetamido-3-(1H-imidazol-4-yl)propanamide
• 别名: (2S)-2-(acetylamino)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(1H-imidazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.103129
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.082742505
• LogD (pH = 7.4): 0.8147674
• Log P: 0.86504674
• 摩尔折射率: 100.0282 cm^3
• 极化性: 37.369804 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.08
• LOG S: -3.12
• 极化表面积: 117.09 Å^2
• 可自由旋转的化学键: 5