3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 213491
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H18N2O4/c1-12-15-3-2-14(22)10-17(15)25-19(24)16(12)4-5-18(23)21-11-13-6-8-20-9-7-13/h2-3,6-10,22H,4-5,11H2,1H3,(H,21,23)
• InChIKey: ZJTYJDPBMKZGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164269401
• PubChem CID: 6236190

理论计算性质

• Acid pKa: 7.776729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5552018
• LogD (pH = 7.4): 1.5141797
• Log P: 1.6671691
• 摩尔折射率: 92.2106 cm^3
• 极化性: 35.42062 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds