3-(1H-indol-3-yl)-N-[4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-yl]propanamide

• ChemBase编号: 219571
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)c1nc(NC(=O)CCc2c[nH]c3c2cccc3)sc1
• Canonical SMILES: COc1ccc2c(c1)c(c1csc(n1)NC(=O)CCc1c[nH]c3c1cccc3)c(n2C)C
• InChI: InChI=1S/C25H24N4O2S/c1-15-24(19-12-17(31-3)9-10-22(19)29(15)2)21-14-32-25(27-21)28-23(30)11-8-16-13-26-20-7-5-4-6-18(16)20/h4-7,9-10,12-14,26H,8,11H2,1-3H3,(H,27,28,30)
• InChIKey: XQRNLHZAPVVLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-[4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-yl]propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-[4-(5-methoxy-1,2-dimethylindol-3-yl)-1,3-thiazol-2-yl]propanamide

登记号

• PubChem SID: 164275481
• PubChem CID: 16409472

理论计算性质

• Acid pKa: 10.7569065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.329071
• LogD (pH = 7.4): 5.3288918
• Log P: 5.3290734
• 摩尔折射率: 128.3724 cm^3
• 极化性: 51.881424 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds