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

• ChemBase编号: 378119
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N1CCCCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H24N2O4/c1-14-7-8-17(18(11-14)23-2)24-13-15-12-16(20-25-15)19(22)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10,13H2,1-2H3
• InChIKey: OKARLCMRMCRWPL-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]azepane
• IUPAC传统名: 1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]azepane
• 别名: 1-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1591218
• LogD (pH = 7.4): 3.1591218
• Log P: 3.1591218
• 摩尔折射率: 95.2005 cm^3
• 极化性: 35.893894 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: 2.78
• LOG S: -3.87
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4