3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide

• ChemBase编号: 219778
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCNC(=O)c1ccncc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCNC(=O)c1ccncc1)c(=O)o2
• InChI: InChI=1S/C27H31N3O6/c1-16-18(5-6-22(31)29-13-14-30-25(32)17-8-11-28-12-9-17)26(33)35-24-19-7-10-27(2,3)36-20(19)15-21(34-4)23(16)24/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3,(H,29,31)(H,30,32)
• InChIKey: OQFQZAPOYNWEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide
• IUPAC传统名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide

登记号

• PubChem SID: 164275688
• PubChem CID: 16409670

理论计算性质

• Acid pKa: 14.0726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9854136
• LogD (pH = 7.4): 1.9885249
• Log P: 1.9885648
• 摩尔折射率: 133.5752 cm^3
• 极化性: 51.12462 Å^3
• 极化表面积: 115.85 Å^2
• 可自由旋转的化学键: 8
• 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