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

• ChemBase编号: 724040
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H17ClN4O/c1-11-14(9-21(2)10-15-18-6-7-19-15)20-16(22-11)12-4-3-5-13(17)8-12/h3-8H,9-10H2,1-2H3,(H,18,19)
• InChIKey: YDPURCXYWGBXFQ-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}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7188358
• LogD (pH = 7.4): 2.4152665
• Log P: 2.4455516
• 摩尔折射率: 96.7384 cm^3
• 极化性: 33.668907 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 3.1
• LOG S: -3.15
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5