(2S)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic acid

• ChemBase编号: 200525
• 分子式: C30H25NO6
• 平均质量: 495.5226
• 单一同位素质量: 495.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C30H25NO6/c1-18-21(12-13-28(32)31-25(29(33)34)14-19-8-4-2-5-9-19)30(35)37-27-16-26-23(15-22(18)27)24(17-36-26)20-10-6-3-7-11-20/h2-11,15-17,25H,12-14H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: KEODIORLKDHMON-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic acid

登记号

• PubChem SID: 164256435
• PubChem CID: 1758102

理论计算性质

• Acid pKa: 3.5543723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0339952
• LogD (pH = 7.4): 1.6149276
• Log P: 4.9733562
• 摩尔折射率: 136.9488 cm^3
• 极化性: 55.235447 Å^3
• 极化表面积: 105.84 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