methyl (2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoate

• ChemBase编号: 224364
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)CC(C)C
• InChI: InChI=1S/C22H25NO6/c1-11(2)6-17(22(26)27-5)23-20(24)8-16-13(4)15-7-14-12(3)10-28-18(14)9-19(15)29-21(16)25/h7,9-11,17H,6,8H2,1-5H3,(H,23,24)/t17-/m0/s1
• InChIKey: SHTUNONHKPATOT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoate

登记号

• PubChem SID: 164280274
• PubChem CID: 51052322

理论计算性质

• Acid pKa: 12.058817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1386614
• LogD (pH = 7.4): 3.1386533
• Log P: 3.1386616
• 摩尔折射率: 106.0765 cm^3
• 极化性: 42.23795 Å^3
• 极化表面积: 94.84 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