1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 459108
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(=O)NCC1C)OC
• InChI: InChI=1S/C19H25N3O4/c1-12-10-20-18(23)7-8-22(12)11-16-13(2)26-19(21-16)15-9-14(24-3)5-6-17(15)25-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,23)
• InChIKey: WHPJHUMCBMYUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66072553
• LogD (pH = 7.4): 0.92812645
• Log P: 1.2237744
• 摩尔折射率: 107.9183 cm^3
• 极化性: 38.293488 Å^3
• 极化表面积: 76.83 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: 1.14
• LOG S: -2.79
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5