2-(2,3-dihydro-1H-inden-1-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 836206
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n12c(nc(c1)CNC(=O)CC1c3c(CC1)cccc3)ccc(c2)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H21N3O/c1-14-6-9-19-22-17(13-23(19)12-14)11-21-20(24)10-16-8-7-15-4-2-3-5-18(15)16/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,21,24)
• InChIKey: KMOFURLOMKHISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.544735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1765242
• LogD (pH = 7.4): 2.8874135
• Log P: 2.9146807
• 摩尔折射率: 95.4831 cm^3
• 极化性: 36.094624 Å^3

Provided by Chembridge

• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.12