methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoate

• ChemBase编号: 184695
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)N[C@@H](C(=O)OC)C(C)C)C)CC
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)C(Oc1cc2oc(=O)cc(c2cc1CC)C)C
• InChI: InChI=1S/C21H27NO6/c1-7-14-9-15-12(4)8-18(23)28-17(15)10-16(14)27-13(5)20(24)22-19(11(2)3)21(25)26-6/h8-11,13,19H,7H2,1-6H3,(H,22,24)/t13?,19-/m1/s1
• InChIKey: VWUYCGOQLJDLPA-GAGCMDECSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylbutanoate
• IUPAC传统名: methyl (2R)-2-{2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]propanamido}-3-methylbutanoate

登记号

• PubChem SID: 164240605
• PubChem CID: 16396058

理论计算性质

• Acid pKa: 11.859874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4266906
• LogD (pH = 7.4): 3.4266775
• Log P: 3.4266908
• 摩尔折射率: 103.5766 cm^3
• 极化性: 40.40593 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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