[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 777368
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C19H26FN3O/c1-3-19-21-14(2)18(22-19)13-23(12-17-5-4-10-24-17)11-15-6-8-16(20)9-7-15/h6-9,17H,3-5,10-13H2,1-2H3,(H,21,22)
• InChIKey: SZEQMECIFZBLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7106291
• LogD (pH = 7.4): 2.5969667
• Log P: 2.9569085
• 摩尔折射率: 94.1758 cm^3
• 极化性: 36.133793 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.463144

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.48
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7