(2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase编号: 188951
• 分子式: C27H26N2O6
• 平均质量: 474.50514
• 单一同位素质量: 474.17908656
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O6/c1-15(25(30)29-23(26(31)32)12-16-14-28-22-9-5-4-6-18(16)22)34-17-10-11-20-19-7-2-3-8-21(19)27(33)35-24(20)13-17/h4-6,9-11,13-15,23,28H,2-3,7-8,12H2,1H3,(H,29,30)(H,31,32)/t15?,23-/m0/s1
• InChIKey: DXICFGQSCWLYEU-GMTBNIFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

登记号

• PubChem SID: 164244861
• PubChem CID: 16397217

理论计算性质

• Acid pKa: 3.5915427
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1078467
• LogD (pH = 7.4): 0.66538846
• Log P: 4.0113616
• 摩尔折射率: 127.6321 cm^3
• 极化性: 50.576073 Å^3
• 极化表面积: 117.72 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

• 分类: Derivatives & analogs of Natural Compounds