N-[(2S)-1-hydroxypropan-2-yl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218856
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C19H21NO5/c1-9(8-21)20-18(22)6-15-11(3)14-5-13-10(2)12(4)24-16(13)7-17(14)25-19(15)23/h5,7,9,21H,6,8H2,1-4H3,(H,20,22)/t9-/m0/s1
• InChIKey: QEQSNRODJSWDSU-VIFPVBQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274766
• PubChem CID: 16408800

理论计算性质

• Acid pKa: 14.45767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6179441
• LogD (pH = 7.4): 1.6179441
• Log P: 1.6179442
• 摩尔折射率: 92.9161 cm^3
• 极化性: 36.483074 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 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