(2S)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-methylbutanoic acid

• ChemBase编号: 202122
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO6/c1-10(2)19(20(24)25)22-18(23)6-5-13-12(4)15-7-14-11(3)9-27-16(14)8-17(15)28-21(13)26/h7-10,19H,5-6H2,1-4H3,(H,22,23)(H,24,25)/t19-/m0/s1
• InChIKey: PYULVGRVKXCJOD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-methylbutanoic acid

登记号

• PubChem SID: 164258032
• PubChem CID: 1763215

理论计算性质

• Acid pKa: 3.515295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0936854
• LogD (pH = 7.4): -0.30006176
• Log P: 3.0707214
• 摩尔折射率: 101.2304 cm^3
• 极化性: 40.15184 Å^3
• 极化表面积: 105.84 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