N-[(2S)-1-hydroxy-3-methylbutan-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: 218915
• 分子式: C24H33NO6
• 平均质量: 431.52192
• 单一同位素质量: 431.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](C(C)C)CO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H33NO6/c1-13(2)17(12-26)25-20(27)8-7-15-14(3)21-19(29-6)11-18-16(22(21)30-23(15)28)9-10-24(4,5)31-18/h11,13,17,26H,7-10,12H2,1-6H3,(H,25,27)/t17-/m1/s1
• InChIKey: YNWMLTMUSDOUKL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-methylbutan-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-[(2S)-1-hydroxy-3-methylbutan-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: 164274825
• PubChem CID: 16408855

理论计算性质

• Acid pKa: 14.729862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.944166
• LogD (pH = 7.4): 2.9441683
• Log P: 2.9441683
• 摩尔折射率: 117.3747 cm^3
• 极化性: 45.72198 Å^3
• 极化表面积: 94.09 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