(2R)-1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 222491
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1[C@@H](C(=O)N)CCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C22H26N2O5/c1-13(2)12-28-15-6-7-16-14(3)17(22(27)29-19(16)11-15)8-9-20(25)24-10-4-5-18(24)21(23)26/h6-7,11,18H,1,4-5,8-10,12H2,2-3H3,(H2,23,26)/t18-/m1/s1
• InChIKey: LFOLNTRKOGECNX-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278401
• PubChem CID: 39378152

理论计算性质

• Acid pKa: 15.512117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7933437
• LogD (pH = 7.4): 1.793344
• Log P: 1.793344
• 摩尔折射率: 107.7717 cm^3
• 极化性: 41.782963 Å^3
• 极化表面积: 98.93 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds