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

• ChemBase编号: 666160
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: c1(nc(c(o1)C)CN(CC1OCCOC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)CC1COCCO1
• InChI: InChI=1S/C17H21ClN2O3/c1-12-16(10-20(2)9-13-11-21-7-8-22-13)19-17(23-12)14-5-3-4-6-15(14)18/h3-6,13H,7-11H2,1-2H3
• InChIKey: FPIFHNHOULKOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9720624
• LogD (pH = 7.4): 2.3900342
• Log P: 2.5606732
• 摩尔折射率: 99.6322 cm^3
• 极化性: 35.313778 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.79
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5