3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 214021
• 分子式: C27H22N2O4
• 平均质量: 438.47458
• 单一同位素质量: 438.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C27H22N2O4/c1-17-20(7-8-26(30)29-15-18-9-11-28-12-10-18)27(31)33-25-14-24-22(13-21(17)25)23(16-32-24)19-5-3-2-4-6-19/h2-6,9-14,16H,7-8,15H2,1H3,(H,29,30)
• InChIKey: BYUIQEMMEIOUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(pyridin-4-ylmethyl)propanamide

登记号

• PubChem SID: 164269931
• PubChem CID: 4869319

理论计算性质

• Acid pKa: 14.97301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6673958
• LogD (pH = 7.4): 3.7754622
• Log P: 3.7770832
• 摩尔折射率: 124.207 cm^3
• 极化性: 50.164776 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6
• 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