4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 650232
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(=O)NCCC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCCNC(=O)C1
• InChI: InChI=1S/C17H19N3O5/c1-23-12-3-5-13(6-4-12)24-11-16-19-14(10-25-16)17(22)20-8-2-7-18-15(21)9-20/h3-6,10H,2,7-9,11H2,1H3,(H,18,21)
• InChIKey: SBQSAZALXMUFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
• 别名: 4-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.990202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13557146
• LogD (pH = 7.4): -0.13557245
• Log P: -0.13557145
• 摩尔折射率: 87.8331 cm^3
• 极化性: 33.57419 Å^3

Provided by Chembridge

• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -2.13
• LOG S: -1.21