2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 553432
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(c(s1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H28N4O2S/c1-14-15(2)29-21(25-14)7-8-23-20(27)13-19-22(28)24-9-10-26(19)18-11-16-5-3-4-6-17(16)12-18/h3-6,18-19H,7-13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: ILTIJXHBRILEOJ-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-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.918015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15939355
• LogD (pH = 7.4): 1.6367058
• Log P: 1.840513
• 摩尔折射率: 113.9134 cm^3
• 极化性: 43.81585 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.55
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6