methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-3-phenylpropanoate

• ChemBase编号: 225257
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C24H25NO6/c1-15-11-23(27)31-21-14-20(29-2)17(13-18(15)21)9-10-22(26)25-19(24(28)30-3)12-16-7-5-4-6-8-16/h4-8,11,13-14,19H,9-10,12H2,1-3H3,(H,25,26)/t19-/m0/s1
• InChIKey: HPOQITHTTVZRHP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]-3-phenylpropanoate

登记号

• PubChem SID: 164281167
• PubChem CID: 56723795

理论计算性质

• Acid pKa: 12.072255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.273101
• LogD (pH = 7.4): 3.2730932
• Log P: 3.2731013
• 摩尔折射率: 114.8879 cm^3
• 极化性: 44.528133 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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