{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 605881
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1nc(oc1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H21ClN4O/c1-4-23-10-9-20-17(23)12-22(3)11-16-13(2)24-18(21-16)14-5-7-15(19)8-6-14/h5-10H,4,11-12H2,1-3H3
• InChIKey: XRALQWUPEYJXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.363348
• LogD (pH = 7.4): 3.0032146
• Log P: 3.0260358
• 摩尔折射率: 106.3837 cm^3
• 极化性: 37.270348 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.49
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5