2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 865667
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(nc(cs1)CCNC(=O)CC1c2c(CC1)cccc2)c1nccnc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C20H20N4OS/c25-19(11-15-6-5-14-3-1-2-4-17(14)15)23-8-7-16-13-26-20(24-16)18-12-21-9-10-22-18/h1-4,9-10,12-13,15H,5-8,11H2,(H,23,25)
• InChIKey: GLGGPPWQVSVJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.240292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.486036
• LogD (pH = 7.4): 2.486037
• Log P: 2.486037
• 摩尔折射率: 110.8871 cm^3
• 极化性: 39.49107 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 3.17
• LOG S: -4.57
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6