1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]azocane

• ChemBase编号: 353764
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H26N2O4/c1-15-8-9-17(18(12-15)24-2)25-14-19-21-16(13-26-19)20(23)22-10-6-4-3-5-7-11-22/h8-9,12-13H,3-7,10-11,14H2,1-2H3
• InChIKey: IVPNLAAGVMFOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]azocane
• IUPAC传统名: 1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]azocane
• 别名: 1-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3342018
• LogD (pH = 7.4): 3.3342018
• Log P: 3.3342018
• 摩尔折射率: 98.5184 cm^3
• 极化性: 37.725075 Å^3
• 极化表面积: 64.8 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: 2.92
• LOG S: -3.23
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4