N-(2,2-dimethyloxan-4-yl)-5-methoxy-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase编号: 227163
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c2c(n(c1)C(C)C)ccc(c2)OC)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(cn2C(C)C)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-13(2)22-12-17(16-10-15(24-5)6-7-18(16)22)19(23)21-14-8-9-25-20(3,4)11-14/h6-7,10,12-14H,8-9,11H2,1-5H3,(H,21,23)
• InChIKey: ZEISRGLZVZNUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-5-methoxy-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-isopropyl-5-methoxyindole-3-carboxamide

登记号

• PubChem SID: 164283073
• PubChem CID: 71754295

理论计算性质

• Acid pKa: 15.415713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6440487
• LogD (pH = 7.4): 2.6440496
• Log P: 2.6440496
• 摩尔折射率: 99.1794 cm^3
• 极化性: 39.185577 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 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