3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]propanamide

• ChemBase编号: 218063
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@@H]([C@H](CC)C)CO
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H27NO5/c1-5-12(2)18(10-24)23-21(25)7-6-15-14(4)17-8-16-13(3)11-27-19(16)9-20(17)28-22(15)26/h8-9,11-12,18,24H,5-7,10H2,1-4H3,(H,23,25)/t12-,18+/m0/s1
• InChIKey: YGKYKSVDXXOWNB-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]propanamide

登记号

• PubChem SID: 164273973
• PubChem CID: 16408044

理论计算性质

• Acid pKa: 14.7740965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.195013
• LogD (pH = 7.4): 3.1950154
• Log P: 3.1950154
• 摩尔折射率: 105.964 cm^3
• 极化性: 42.0794 Å^3
• 极化表面积: 88.77 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