2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 627820
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(c2c(CNC(=O)CC3c4c(CC3)cccc4)cccn2)cncc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H20N4O/c25-19(12-16-8-7-15-4-1-2-6-18(15)16)23-13-17-5-3-9-22-20(17)24-11-10-21-14-24/h1-6,9-11,14,16H,7-8,12-13H2,(H,23,25)
• InChIKey: VLSCLTKVOPIMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2224128
• LogD (pH = 7.4): 2.649563
• Log P: 2.6734335
• 摩尔折射率: 107.1907 cm^3
• 极化性: 36.887886 Å^3
• 极化表面积: 59.81 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: 1.91
• LOG S: -5.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5