N-benzyl-2-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 411694
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H30N4/c1-3-28-14-13-26-23(28)17-25-19-24(15-21-11-7-8-12-22(21)16-24)27(2)18-20-9-5-4-6-10-20/h4-14,25H,3,15-19H2,1-2H3
• InChIKey: VLENPOAVHVTJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-benzyl-2-({[(1-ethylimidazol-2-yl)methyl]amino}methyl)-N-methyl-1,3-dihydroinden-2-amine
• 别名: N-benzyl-2-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-methyl-2-indanamine

理论计算性质

JChem

• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0034530335
• LogD (pH = 7.4): 1.9440452
• Log P: 3.8464513
• 摩尔折射率: 116.1018 cm^3
• 极化性: 45.049454 Å^3

Provided by Chembridge

• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.64