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

• ChemBase编号: 217820
• 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)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H21N3O4/c1-12-15-4-3-14(25-2)9-17(15)26-19(24)16(12)5-6-18(23)21-8-7-13-10-20-11-22-13/h3-4,9-11H,5-8H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: RBRQZMXOXXRSLB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273730
• PubChem CID: 16407813

理论计算性质

• Acid pKa: 13.097196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44164968
• LogD (pH = 7.4): 1.1787233
• Log P: 1.2307502
• 摩尔折射率: 95.9818 cm^3
• 极化性: 36.90375 Å^3
• 极化表面积: 93.31 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