N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase编号: 226510
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCn1ccc2c1cccc2OC)C
• InChI: InChI=1S/C25H26N2O5/c1-16-13-25(29)32-23-15-22(31-3)17(14-19(16)23)7-8-24(28)26-10-12-27-11-9-18-20(27)5-4-6-21(18)30-2/h4-6,9,11,13-15H,7-8,10,12H2,1-3H3,(H,26,28)
• InChIKey: FUDMQAUPKKPJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[2-(4-methoxyindol-1-yl)ethyl]propanamide

登记号

• PubChem SID: 164282420
• PubChem CID: 71753675

理论计算性质

• Acid pKa: 15.353555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.390621
• LogD (pH = 7.4): 3.390621
• Log P: 3.390621
• 摩尔折射率: 121.4567 cm^3
• 极化性: 47.783974 Å^3
• 极化表面积: 78.79 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