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

• ChemBase编号: 401444
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1(c(ncc1)CCCN(C(=O)CC1c2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H25N3O/c1-21-13-11-20-18(21)8-5-12-22(2)19(23)14-16-10-9-15-6-3-4-7-17(15)16/h3-4,6-7,11,13,16H,5,8-10,12,14H2,1-2H3
• InChIKey: JUIPZQFKKNXUON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7276446
• LogD (pH = 7.4): 2.422655
• Log P: 2.4612064
• 摩尔折射率: 92.6153 cm^3
• 极化性: 35.47376 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6