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

• ChemBase编号: 691127
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(nc(cs1)CNC(=O)CC1c2c(CC1)cccc2)c1nccnc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H18N4OS/c24-18(9-14-6-5-13-3-1-2-4-16(13)14)22-10-15-12-25-19(23-15)17-11-20-7-8-21-17/h1-4,7-8,11-12,14H,5-6,9-10H2,(H,22,24)
• InChIKey: KLPAZDDBXDTVAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2490234
• LogD (pH = 7.4): 2.2490244
• Log P: 2.2490244
• 摩尔折射率: 106.1877 cm^3
• 极化性: 37.649197 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.32
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5