N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 218647
• 分子式: C23H31NO7
• 平均质量: 433.49474
• 单一同位素质量: 433.21005234
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(CO)(CO)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OCC(NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)(CO)C
• InChI: InChI=1S/C23H31NO7/c1-13-14(6-7-18(27)24-23(4,11-25)12-26)21(28)30-20-15-8-9-22(2,3)31-16(15)10-17(29-5)19(13)20/h10,25-26H,6-9,11-12H2,1-5H3,(H,24,27)
• InChIKey: JMCBESOKUXHPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164274557
• PubChem CID: 16408600

理论计算性质

• Acid pKa: 12.618169
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.290339
• LogD (pH = 7.4): 1.2903374
• Log P: 1.2903398
• 摩尔折射率: 114.561 cm^3
• 极化性: 44.536472 Å^3
• 极化表面积: 114.32 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