1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 718145
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C18H21N3O5/c1-12-9-19-16(22)7-8-21(12)18(23)15-10-26-17(20-15)11-25-14-5-3-13(24-2)4-6-14/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,22)
• InChIKey: ZAVNJZOAEVXOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.291797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45805654
• LogD (pH = 7.4): 0.45805606
• Log P: 0.45805657
• 摩尔折射率: 92.0859 cm^3
• 极化性: 35.401318 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.7
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5