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

• ChemBase编号: 535592
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: n1(c2c(CNC(=O)CC3c4c(CC3)cccc4)cccc2)cncc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C21H21N3O/c25-21(13-17-10-9-16-5-1-3-7-19(16)17)23-14-18-6-2-4-8-20(18)24-12-11-22-15-24/h1-8,11-12,15,17H,9-10,13-14H2,(H,23,25)
• InChIKey: HVTQMANDSLLSCS-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)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(imidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.681613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8218327
• LogD (pH = 7.4): 3.264275
• Log P: 3.2966485
• 摩尔折射率: 109.0341 cm^3
• 极化性: 38.48298 Å^3
• 极化表面积: 46.92 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: 3.2
• LOG S: -4.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5