N-(2,2-dimethyloxan-4-yl)-1-methyl-1H-indole-4-carboxamide

• ChemBase编号: 225061
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12ccn(c2cccc1C(=O)NC1CC(OCC1)(C)C)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H22N2O2/c1-17(2)11-12(8-10-21-17)18-16(20)14-5-4-6-15-13(14)7-9-19(15)3/h4-7,9,12H,8,10-11H2,1-3H3,(H,18,20)
• InChIKey: CQFLOBSARGODTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-methyl-1H-indole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-methylindole-4-carboxamide

登记号

• PubChem SID: 164280971
• PubChem CID: 52994448

理论计算性质

• Acid pKa: 15.414032
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.028337
• LogD (pH = 7.4): 2.028338
• Log P: 2.028338
• 摩尔折射率: 83.5488 cm^3
• 极化性: 32.990013 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 2
• 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