N-[2-(1H-imidazol-4-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 840768
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-13-10-14-4-2-3-5-16(14)21(13)9-7-17(22)19-8-6-15-11-18-12-20-15/h2-5,10-12H,6-9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: BUZPFQSWSALQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.101205
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.76236236
• LogD (pH = 7.4): 1.4994355
• Log P: 1.5514624
• 摩尔折射率: 86.4384 cm^3
• 极化性: 34.12814 Å^3
• 极化表面积: 62.71 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: 1.9
• LOG S: -2.98
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6