N-[3-(1H-imidazol-1-yl)propyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 213296
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCCn1cncc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C19H21N3O4/c1-13-15-5-4-14(25-2)10-17(15)26-19(24)16(13)11-18(23)21-6-3-8-22-9-7-20-12-22/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,21,23)
• InChIKey: ZXUHBQHGZVPZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164269206
• PubChem CID: 4966985

理论计算性质

• Acid pKa: 14.652346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29574424
• LogD (pH = 7.4): 0.75991505
• Log P: 0.82858044
• 摩尔折射率: 96.4421 cm^3
• 极化性: 36.904243 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds