N-butyl-2-[N-methyl-1-(3,4,7-trimethyl-1H-indol-2-yl)formamido]acetamide

• ChemBase编号: 557982
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C19H27N3O2/c1-6-7-10-20-15(23)11-22(5)19(24)18-14(4)16-12(2)8-9-13(3)17(16)21-18/h8-9,21H,6-7,10-11H2,1-5H3,(H,20,23)
• InChIKey: JCSCFLONCXBOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[N-methyl-1-(3,4,7-trimethyl-1H-indol-2-yl)formamido]acetamide
• IUPAC传统名: N-butyl-2-[N-methyl-1-(3,4,7-trimethyl-1H-indol-2-yl)formamido]acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.184301
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0488813
• LogD (pH = 7.4): 3.0488813
• Log P: 3.0488813
• 摩尔折射率: 97.6945 cm^3
• 极化性: 37.76504 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.17
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6