N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 442840
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)CC1C(=O)NCCN1CC)c(c2)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)CC1N(CC)CCNC1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-4-22-6-5-20-19(25)15(22)10-17(23)21-14-9-13-11(2)8-18(24)26-16(13)7-12(14)3/h7-9,15H,4-6,10H2,1-3H3,(H,20,25)(H,21,23)
• InChIKey: WXDQAJMZVIRXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.671116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.060006466
• LogD (pH = 7.4): 1.1805348
• Log P: 1.2543533
• 摩尔折射率: 99.1916 cm^3
• 极化性: 37.263283 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.61
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4