2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[6-(1H-indol-4-yloxy)pyridin-3-yl]acetamide

• ChemBase编号: 226105
• 分子式: C26H23N3O5
• 平均质量: 457.47792
• 单一同位素质量: 457.16377085
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)Nc1cnc(Oc2c3c([nH]cc3)ccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)Oc1cccc2c1cc[nH]2)COc1ccc2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C26H23N3O5/c1-26(2)13-21(30)19-8-7-17(12-23(19)34-26)32-15-24(31)29-16-6-9-25(28-14-16)33-22-5-3-4-20-18(22)10-11-27-20/h3-12,14,27H,13,15H2,1-2H3,(H,29,31)
• InChIKey: HIJOWHKIOQAZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[6-(1H-indol-4-yloxy)pyridin-3-yl]acetamide
• IUPAC传统名: 2-[(2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[6-(1H-indol-4-yloxy)pyridin-3-yl]acetamide

登记号

• PubChem SID: 164282015
• PubChem CID: 71692082

理论计算性质

• Acid pKa: 11.98367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.739149
• LogD (pH = 7.4): 3.7391527
• Log P: 3.7391636
• 摩尔折射率: 126.4303 cm^3
• 极化性: 49.321774 Å^3
• 极化表面积: 102.54 Å^2
• 可自由旋转的化学键: 6
• 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