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

• ChemBase编号: 525811
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1CC(=O)NCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCCNC(=O)C1
• InChI: InChI=1S/C18H21N3O5/c1-12-4-5-14(15(8-12)24-2)25-11-17-20-13(10-26-17)18(23)21-7-3-6-19-16(22)9-21/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,19,22)
• InChIKey: AZWWHFISVHJXPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.957789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3778499
• LogD (pH = 7.4): 0.37784886
• Log P: 0.37784994
• 摩尔折射率: 92.8743 cm^3
• 极化性: 35.32996 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: -1.81
• LOG S: -1.58
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5