N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218090
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)CC(C)C
• InChI: InChI=1S/C23H31NO5/c1-13(2)8-16(12-25)24-21(26)10-18-14(3)17-9-15-6-7-23(4,5)29-19(15)11-20(17)28-22(18)27/h9,11,13,16,25H,6-8,10,12H2,1-5H3,(H,24,26)/t16-/m0/s1
• InChIKey: YPCIMPCVWMUPDF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274000
• PubChem CID: 16408070

理论计算性质

• Acid pKa: 14.523804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0238857
• LogD (pH = 7.4): 3.0238857
• Log P: 3.0238857
• 摩尔折射率: 110.9885 cm^3
• 极化性: 43.186626 Å^3
• 极化表面积: 84.86 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