1-methyl-N-(6-methylheptan-2-yl)-1H-indole-6-carboxamide

• ChemBase编号: 223889
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c12n(ccc2ccc(C(=O)NC(CCCC(C)C)C)c1)C
• Canonical SMILES: CC(CCCC(NC(=O)c1ccc2c(c1)n(C)cc2)C)C
• InChI: InChI=1S/C18H26N2O/c1-13(2)6-5-7-14(3)19-18(21)16-9-8-15-10-11-20(4)17(15)12-16/h8-14H,5-7H2,1-4H3,(H,19,21)
• InChIKey: LFTBXPKMFMAICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(6-methylheptan-2-yl)-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-(6-methylheptan-2-yl)indole-6-carboxamide

登记号

• PubChem SID: 164279799
• PubChem CID: 49652571

理论计算性质

• Acid pKa: 15.07911
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.28663
• LogD (pH = 7.4): 4.2866306
• Log P: 4.2866306
• 摩尔折射率: 88.0593 cm^3
• 极化性: 34.90822 Å^3
• 极化表面积: 34.03 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