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

• ChemBase编号: 768954
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(n(ccn1)C)C(NC1Cc2c(C1)cccc2)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H23N3/c1-12(2)16(17-18-8-9-20(17)3)19-15-10-13-6-4-5-7-14(13)11-15/h4-9,12,15-16,19H,10-11H2,1-3H3
• InChIKey: MWCHXKTVIZYEBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48153418
• LogD (pH = 7.4): 2.0859098
• Log P: 3.2790165
• 摩尔折射率: 82.3214 cm^3
• 极化性: 32.054115 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.35
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4