N-[2-(pyridin-4-yl)ethyl]-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase编号: 227225
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1ccncc1
• InChI: InChI=1S/C25H28N2O4/c1-16-19(4-5-23(28)27-13-9-17-7-11-26-12-8-17)24(29)30-22-15-21-18(14-20(16)22)6-10-25(2,3)31-21/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,27,28)
• InChIKey: OPVUIGZDNPSIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-yl)ethyl]-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide
• IUPAC传统名: N-[2-(pyridin-4-yl)ethyl]-3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamide

登记号

• PubChem SID: 164283135
• PubChem CID: 71754356

理论计算性质

• Acid pKa: 15.061435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1670377
• LogD (pH = 7.4): 3.281597
• Log P: 3.2833333
• 摩尔折射率: 118.4155 cm^3
• 极化性: 45.726543 Å^3
• 极化表面积: 77.52 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