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

• ChemBase编号: 724143
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCc1nccnc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1cnccn1
• InChI: InChI=1S/C17H19N3O/c21-17(20-8-7-15-12-18-9-10-19-15)11-14-6-5-13-3-1-2-4-16(13)14/h1-4,9-10,12,14H,5-8,11H2,(H,20,21)
• InChIKey: RCSRHOFFGAQPBR-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)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.378114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4166193
• LogD (pH = 7.4): 1.4166236
• Log P: 1.4166237
• 摩尔折射率: 80.9491 cm^3
• 极化性: 31.419157 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.9
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5