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

• ChemBase编号: 212896
• 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)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H18N2O4/c1-12-15-6-5-14(22)10-17(15)25-19(24)16(12)7-8-18(23)21-11-13-4-2-3-9-20-13/h2-6,9-10,22H,7-8,11H2,1H3,(H,21,23)
• InChIKey: ZYNYLIPWKYIYBV-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-2-ylmethyl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164268806
• PubChem CID: 6235988

理论计算性质

• Acid pKa: 7.776068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7283783
• LogD (pH = 7.4): 1.5970411
• Log P: 1.748641
• 摩尔折射率: 91.6884 cm^3
• 极化性: 35.421703 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