2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 211662
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCc1ccncc1
• InChI: InChI=1S/C19H18N2O4/c1-11-14-3-4-16(22)12(2)18(14)25-19(24)15(11)9-17(23)21-10-13-5-7-20-8-6-13/h3-8,22H,9-10H2,1-2H3,(H,21,23)
• InChIKey: MPJDWVTZBUKQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164267572
• PubChem CID: 6217250

理论计算性质

• Acid pKa: 8.213064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.625499
• LogD (pH = 7.4): 1.6726288
• Log P: 1.7360219
• 摩尔折射率: 92.6508 cm^3
• 极化性: 35.346832 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 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