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

• ChemBase编号: 225525
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12ccn(c1cccc2NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C25H26N2O5/c1-16-13-25(29)32-23-15-22(31-3)17(14-19(16)23)7-8-24(28)26-20-5-4-6-21-18(20)9-10-27(21)11-12-30-2/h4-6,9-10,13-15H,7-8,11-12H2,1-3H3,(H,26,28)
• InChIKey: WLGGTTMVXBEGDP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281435
• PubChem CID: 56763715

理论计算性质

• Acid pKa: 13.248335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7171643
• LogD (pH = 7.4): 3.7171638
• Log P: 3.7171643
• 摩尔折射率: 123.5064 cm^3
• 极化性: 47.706818 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