N'-cyclopentyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]butanediamide

• ChemBase编号: 853311
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCC(=O)NC1CCCC1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-3-18-14(2)17-12-15(8-9-19(17)24-18)13-22-20(25)10-11-21(26)23-16-6-4-5-7-16/h8-9,12,16,24H,3-7,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: RLLFJVJTFNKAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.561664
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8484259
• LogD (pH = 7.4): 2.848426
• Log P: 2.848426
• 摩尔折射率: 103.802 cm^3
• 极化性: 41.004417 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7