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

• ChemBase编号: 443983
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-10-7-8-11(2)16-15(10)13(4)17(20-16)18(23)21(6)12(3)9-14(22)19-5/h7-8,12,20H,9H2,1-6H3,(H,19,22)
• InChIKey: FAMXBOKAMITWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[N-methyl-1-(3,4,7-trimethyl-1H-indol-2-yl)formamido]butanamide
• IUPAC传统名: N-methyl-3-[N-methyl-1-(3,4,7-trimethyl-1H-indol-2-yl)formamido]butanamide
• 别名: N,3,4,7-tetramethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.189854
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3785698
• LogD (pH = 7.4): 2.37857
• Log P: 2.37857
• 摩尔折射率: 92.9391 cm^3
• 极化性: 35.921326 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.15
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4