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

• ChemBase编号: 672059
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O/c1-12-15(10-21(2)11-16-19-7-8-22(16)3)20-17(23-12)13-5-4-6-14(18)9-13/h4-9H,10-11H2,1-3H3
• InChIKey: LUWJNAZZMLPPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(1-methyl-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): 1.9948334
• LogD (pH = 7.4): 2.6453476
• Log P: 2.6692276
• 摩尔折射率: 101.6351 cm^3
• 极化性: 35.428436 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.46
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5