methyl 4-{2-[(furan-2-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate

• ChemBase编号: 227873
• 分子式: C25H24N2O5
• 平均质量: 432.46846
• 单一同位素质量: 432.16852188
• SMILES: c1(c2c([nH]c1)cccc2OC)C(CC(=O)NCc1occc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(c1c[nH]c2c1c(OC)ccc2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C25H24N2O5/c1-30-22-7-3-6-21-24(22)20(15-26-21)19(13-23(28)27-14-18-5-4-12-32-18)16-8-10-17(11-9-16)25(29)31-2/h3-12,15,19,26H,13-14H2,1-2H3,(H,27,28)
• InChIKey: HLAVITBIGNBXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[(furan-2-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate
• IUPAC传统名: methyl 4-{2-[(furan-2-ylmethyl)carbamoyl]-1-(4-methoxy-1H-indol-3-yl)ethyl}benzoate

登记号

• PubChem SID: 164283783
• PubChem CID: 71754991

理论计算性质

• Acid pKa: 13.55392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6224067
• LogD (pH = 7.4): 3.6224065
• Log P: 3.6224067
• 摩尔折射率: 119.9076 cm^3
• 极化性: 47.0864 Å^3
• 极化表面积: 93.56 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