3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-2-yl)propanamide

• ChemBase编号: 216273
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H18N2O4/c1-12-11-26-17-10-18-16(9-15(12)17)13(2)14(21(25)27-18)6-7-20(24)23-19-5-3-4-8-22-19/h3-5,8-11H,6-7H2,1-2H3,(H,22,23,24)
• InChIKey: QECPDXQOZGCIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-2-yl)propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(pyridin-2-yl)propanamide

登记号

• PubChem SID: 164272183
• PubChem CID: 8015975

理论计算性质

• Acid pKa: 12.098714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.51638
• LogD (pH = 7.4): 3.5306382
• Log P: 3.530832
• 摩尔折射率: 101.3713 cm^3
• 极化性: 39.096775 Å^3
• 极化表面积: 81.43 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