N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 472550
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1(c(cnc1)CNC(=O)CC1c2c(CC1)cccc2)C1CC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cncn1C1CC1
• InChI: InChI=1S/C18H21N3O/c22-18(9-14-6-5-13-3-1-2-4-17(13)14)20-11-16-10-19-12-21(16)15-7-8-15/h1-4,10,12,14-15H,5-9,11H2,(H,20,22)
• InChIKey: XESVKVSRTXESNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.512123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5545667
• LogD (pH = 7.4): 1.9935305
• Log P: 2.0242555
• 摩尔折射率: 86.0259 cm^3
• 极化性: 32.897327 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: 1.38
• LOG S: -2.53
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5