1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]azocane

• ChemBase编号: 782196
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H26N2O4/c1-15-8-9-18(19(12-15)24-2)25-14-16-13-17(21-26-16)20(23)22-10-6-4-3-5-7-11-22/h8-9,12-13H,3-7,10-11,14H2,1-2H3
• InChIKey: BBCGAYUDQYSIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]azocane
• IUPAC传统名: 1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]azocane
• 别名: 1-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6036906
• LogD (pH = 7.4): 3.6036906
• Log P: 3.6036906
• 摩尔折射率: 99.8015 cm^3
• 极化性: 37.72938 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: 3.34
• LOG S: -3.87
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4