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

• ChemBase编号: 667915
• 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)c1ncccn1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C20H20N4OS/c25-18(12-15-7-6-14-4-1-2-5-17(14)15)21-11-8-16-13-26-20(24-16)19-22-9-3-10-23-19/h1-5,9-10,13,15H,6-8,11-12H2,(H,21,25)
• InChIKey: ZLSRQMRFBQSGBG-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-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.267425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.299648
• LogD (pH = 7.4): 3.299648
• Log P: 3.299648
• 摩尔折射率: 122.5121 cm^3
• 极化性: 38.831596 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: 1.9
• LOG S: -3.48
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6