(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamide

• ChemBase编号: 220553
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C25H25N3O5/c1-15-11-24(30)33-22-12-18(7-8-19(15)22)32-14-23(29)28-16(2)25(31)26-10-9-17-13-27-21-6-4-3-5-20(17)21/h3-8,11-13,16,27H,9-10,14H2,1-2H3,(H,26,31)(H,28,29)/t16-/m0/s1
• InChIKey: HUTWVQWLANZGSN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamide
• IUPAC传统名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanamide

登记号

• PubChem SID: 164276463
• PubChem CID: 42506537

理论计算性质

• Acid pKa: 12.153963
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.395177
• LogD (pH = 7.4): 2.3951702
• Log P: 2.3951771
• 摩尔折射率: 122.8488 cm^3
• 极化性: 48.31561 Å^3
• 极化表面积: 109.52 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