2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 432562
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C21H27N5O2S/c1-25-9-6-24-21(25)29-11-8-22-19(27)14-18-20(28)23-7-10-26(18)17-12-15-4-2-3-5-16(15)13-17/h2-6,9,17-18H,7-8,10-14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: QRLMUMHXEGHMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.964418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52804536
• LogD (pH = 7.4): 1.1228702
• Log P: 1.3295456
• 摩尔折射率: 114.7941 cm^3
• 极化性: 44.160213 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7