1-methyl-N-(6-methylheptan-2-yl)-1H-indole-4-carboxamide

• ChemBase编号: 223364
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c12ccn(c2cccc1C(=O)NC(CCCC(C)C)C)C
• Canonical SMILES: CC(CCCC(NC(=O)c1cccc2c1ccn2C)C)C
• InChI: InChI=1S/C18H26N2O/c1-13(2)7-5-8-14(3)19-18(21)16-9-6-10-17-15(16)11-12-20(17)4/h6,9-14H,5,7-8H2,1-4H3,(H,19,21)
• InChIKey: ZVTBVULRCDBKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(6-methylheptan-2-yl)-1H-indole-4-carboxamide
• IUPAC传统名: 1-methyl-N-(6-methylheptan-2-yl)indole-4-carboxamide

登记号

• PubChem SID: 164279274
• PubChem CID: 49652169

理论计算性质

• Acid pKa: 15.420474
• 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: 34.910583 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