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

• ChemBase编号: 731310
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(ccn1)C)CN(C(=O)CC1c2c(CC1)cccc2)C(C)C
• Canonical SMILES: CC(N(C(=O)CC1CCc2c1cccc2)Cc1nccn1C)C
• InChI: InChI=1S/C19H25N3O/c1-14(2)22(13-18-20-10-11-21(18)3)19(23)12-16-9-8-15-6-4-5-7-17(15)16/h4-7,10-11,14,16H,8-9,12-13H2,1-3H3
• InChIKey: QOEAKSMUDUBMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.160333
• LogD (pH = 7.4): 2.6912549
• Log P: 2.7089155
• 摩尔折射率: 92.3283 cm^3
• 极化性: 35.47254 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.62
• LOG S: -3.71
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5