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

• ChemBase编号: 701650
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(C(=O)N2OCCCC2)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCCCO1
• InChI: InChI=1S/C17H20N2O5/c1-12-5-6-14(15(9-12)21-2)22-11-16-18-13(10-23-16)17(20)19-7-3-4-8-24-19/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: XTSJVQCOQOYRIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1515987
• LogD (pH = 7.4): 2.1515987
• Log P: 2.1515987
• 摩尔折射率: 86.0656 cm^3
• 极化性: 32.951008 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.42
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4