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

• ChemBase编号: 396946
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCN1CCNC1=O
• InChI: InChI=1S/C17H22N4O2/c1-13-12-14-4-2-3-5-15(14)21(13)9-6-16(22)18-7-10-20-11-8-19-17(20)23/h2-5,12H,6-11H2,1H3,(H,18,22)(H,19,23)
• InChIKey: IADACIIFYAAKJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013221
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5911191
• LogD (pH = 7.4): 0.59111905
• Log P: 0.59111917
• 摩尔折射率: 88.5885 cm^3
• 极化性: 34.84496 Å^3
• 极化表面积: 66.37 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: 1.88
• LOG S: -3.1
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6