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

• ChemBase编号: 740842
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-23(19-13-17-9-5-6-10-18(17)14-19)20(25)15-24-12-11-22-21(24)16-7-3-2-4-8-16/h2-12,19H,13-15H2,1H3
• InChIKey: DGQYPCJVXZSJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7720475
• LogD (pH = 7.4): 3.3157208
• Log P: 3.334405
• 摩尔折射率: 109.0587 cm^3
• 极化性: 38.555527 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2