2-(2,3-dihydro-1H-inden-1-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)acetamide

• ChemBase编号: 594793
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n12c(ncc1CCNC(=O)CC1c3c(CC1)cccc3)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C20H21N3O/c24-20(13-16-9-8-15-5-1-2-6-18(15)16)21-11-10-17-14-22-19-7-3-4-12-23(17)19/h1-7,12,14,16H,8-11,13H2,(H,21,24)
• InChIKey: RYPNCBJQWJSRQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.766245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.582945
• LogD (pH = 7.4): 2.2639804
• Log P: 2.2997484
• 摩尔折射率: 95.707 cm^3
• 极化性: 36.175915 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.62
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5