4,7-dimethoxy-1-methyl-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 225784
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCC1CCOCC1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCC1CCOCC1)OC
• InChI: InChI=1S/C18H24N2O4/c1-20-14(18(21)19-11-12-6-8-24-9-7-12)10-13-15(22-2)4-5-16(23-3)17(13)20/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,21)
• InChIKey: QHYOIXJWFVXCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethoxy-1-methyl-N-(oxan-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 4,7-dimethoxy-1-methyl-N-(oxan-4-ylmethyl)indole-2-carboxamide

登记号

• PubChem SID: 164281694
• PubChem CID: 71753556

理论计算性质

• Acid pKa: 16.354292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3964452
• LogD (pH = 7.4): 1.3964456
• Log P: 1.3964456
• 摩尔折射率: 92.1137 cm^3
• 极化性: 36.186653 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 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