methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl][(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 317630
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(ccn1)CCC)CN(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C18H26N4/c1-4-8-22-9-7-19-18(22)14-20(2)11-15-5-6-16-12-21(3)13-17(16)10-15/h5-7,9-10H,4,8,11-14H2,1-3H3
• InChIKey: UFFFJUONRJQCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl][(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl][(1-propylimidazol-2-yl)methyl]amine
• 别名: N-methyl-1-(2-methyl-2,3-dihydro-1H-isoindol-5-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.714545
• LogD (pH = 7.4): 1.8417909
• Log P: 2.3894427
• 摩尔折射率: 92.7617 cm^3
• 极化性: 35.57023 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6