3-[1-(1-ethyl-1H-indol-5-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 520196
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1ccc2c(c1)ccn2CC)C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-20-9-8-13-11-14(6-7-15(13)20)17(22)19(4)12(2)10-16(21)18-3/h6-9,11-12H,5,10H2,1-4H3,(H,18,21)
• InChIKey: FNQCOMPBNACIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-1H-indol-5-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(1-ethylindol-5-yl)-N-methylformamido]-N-methylbutanamide
• 别名: 1-ethyl-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.807194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4987886
• LogD (pH = 7.4): 1.4987887
• Log P: 1.4987888
• 摩尔折射率: 87.5833 cm^3
• 极化性: 34.223877 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.98
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5