(2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylbutanoic acid

• ChemBase编号: 201696
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-10(2)17(18(22)23)20-16(21)8-7-14-11(3)13-6-5-12(25-4)9-15(13)26-19(14)24/h5-6,9-10,17H,7-8H2,1-4H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: UQFAFQAARVMAMQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164257606
• PubChem CID: 1761402

理论计算性质

• Acid pKa: 3.5769162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3228254
• LogD (pH = 7.4): -1.1104718
• Log P: 2.2405052
• 摩尔折射率: 93.8113 cm^3
• 极化性: 36.569366 Å^3
• 极化表面积: 101.93 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