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

• ChemBase编号: 212090
• 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)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H18N2O4/c1-12-15-5-4-14(22)9-17(15)25-19(24)16(12)6-7-18(23)21-11-13-3-2-8-20-10-13/h2-5,8-10,22H,6-7,11H2,1H3,(H,21,23)
• InChIKey: WZKJLLVIVRGASA-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-3-ylmethyl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)propanamide

登记号

• PubChem SID: 164268000
• PubChem CID: 6217452

理论计算性质

• Acid pKa: 7.7764435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5923498
• LogD (pH = 7.4): 1.514787
• Log P: 1.6671691
• 摩尔折射率: 92.2106 cm^3
• 极化性: 35.42087 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: Derivatives & analogs of Natural Compounds