ethyl 3-(1H-indol-3-yl)-2-{[4-(3-methylbutoxy)phenyl]formamido}propanoate

• ChemBase编号: 201051
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(cc1)OCCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C25H30N2O4/c1-4-30-25(29)23(15-19-16-26-22-8-6-5-7-21(19)22)27-24(28)18-9-11-20(12-10-18)31-14-13-17(2)3/h5-12,16-17,23,26H,4,13-15H2,1-3H3,(H,27,28)
• InChIKey: DALWTDHCNNMZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(1H-indol-3-yl)-2-{[4-(3-methylbutoxy)phenyl]formamido}propanoate
• IUPAC传统名: ethyl 3-(1H-indol-3-yl)-2-{[4-(3-methylbutoxy)phenyl]formamido}propanoate

登记号

• PubChem SID: 164256961
• PubChem CID: 3449762

理论计算性质

• Acid pKa: 15.049559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.805347
• LogD (pH = 7.4): 4.805347
• Log P: 4.805347
• 摩尔折射率: 120.7202 cm^3
• 极化性: 47.81383 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 11
• 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