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

• ChemBase编号: 764280
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)Cl)CC1OCCOC1
• InChI: InChI=1S/C17H21ClN2O3/c1-12-16(10-20(2)9-15-11-21-7-8-22-15)19-17(23-12)13-3-5-14(18)6-4-13/h3-6,15H,7-11H2,1-2H3
• InChIKey: TWEQASDGEFKYBK-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}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[2-(4-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): 0.9606004
• LogD (pH = 7.4): 2.3861308
• Log P: 2.5606732
• 摩尔折射率: 99.6322 cm^3
• 极化性: 35.29794 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: 2.46
• LOG S: -1.87
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5