(2S)-3-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanoic acid

• ChemBase编号: 190887
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H23NO6/c1-11(2)18(19(23)24)21-17(22)10-26-12-7-8-14-13-5-3-4-6-15(13)20(25)27-16(14)9-12/h7-9,11,18H,3-6,10H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1
• InChIKey: OHZODBRXBHRMFB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanoic acid

登记号

• PubChem SID: 164246797
• PubChem CID: 1761808

理论计算性质

• Acid pKa: 3.327256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41804555
• LogD (pH = 7.4): -0.8451811
• Log P: 2.5750043
• 摩尔折射率: 96.4283 cm^3
• 极化性: 37.68478 Å^3
• 极化表面积: 101.93 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