1-methyl-N-(6-methylheptan-2-yl)-1H-indole-5-carboxamide

• ChemBase编号: 223992
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: n1(c2c(cc1)cc(C(=O)NC(CCCC(C)C)C)cc2)C
• Canonical SMILES: CC(CCCC(NC(=O)c1ccc2c(c1)ccn2C)C)C
• InChI: InChI=1S/C18H26N2O/c1-13(2)6-5-7-14(3)19-18(21)16-8-9-17-15(12-16)10-11-20(17)4/h8-14H,5-7H2,1-4H3,(H,19,21)
• InChIKey: BVCUKBBBWFKHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(6-methylheptan-2-yl)-1H-indole-5-carboxamide
• IUPAC传统名: 1-methyl-N-(6-methylheptan-2-yl)indole-5-carboxamide

登记号

• PubChem SID: 164279902
• PubChem CID: 49652649

理论计算性质

• Acid pKa: 15.079875
• 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: 34.905678 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