4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 578493
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1([nH]c(nc1C)CC)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOC(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H27N3O/c1-3-22-23-16(2)21(24-22)15-25-11-12-26-19(14-25)13-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,19H,3,11-15H2,1-2H3,(H,23,24)
• InChIKey: ZGOINACEFFPVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.463374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4350426
• LogD (pH = 7.4): 3.3204868
• Log P: 3.515022
• 摩尔折射率: 105.6546 cm^3
• 极化性: 42.12947 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.74
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4