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

• ChemBase编号: 219777
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CCc1ncccc1)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N(CCc1ccccn1)C)c(=O)o2
• InChI: InChI=1S/C27H32N2O5/c1-17-19(9-10-23(30)29(4)15-12-18-8-6-7-14-28-18)26(31)33-25-20-11-13-27(2,3)34-21(20)16-22(32-5)24(17)25/h6-8,14,16H,9-13,15H2,1-5H3
• InChIKey: YXZSRMZQBJGBSL-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-methyl-N-[2-(pyridin-2-yl)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-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

登记号

• PubChem SID: 164275687
• PubChem CID: 16409669

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3351874
• LogD (pH = 7.4): 3.378577
• Log P: 3.3791614
• 摩尔折射率: 129.1976 cm^3
• 极化性: 50.09462 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 7
• 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