(2R)-1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 222058
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1[C@@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C20H24N2O5/c1-11-13-6-8-16(26-3)12(2)18(13)27-20(25)14(11)7-9-17(23)22-10-4-5-15(22)19(21)24/h6,8,15H,4-5,7,9-10H2,1-3H3,(H2,21,24)/t15-/m1/s1
• InChIKey: IYBYZALOBVAKED-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164277968
• PubChem CID: 39377605

理论计算性质

• Acid pKa: 15.541836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.332154
• LogD (pH = 7.4): 1.3321544
• Log P: 1.3321544
• 摩尔折射率: 99.3682 cm^3
• 极化性: 38.285915 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 5
• 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