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

• ChemBase编号: 756272
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C20H27N3O3/c1-12-10-21-19(24)8-9-23(12)11-17-15(4)26-20(22-17)16-6-7-18(25-5)14(3)13(16)2/h6-7,12H,8-11H2,1-5H3,(H,21,24)
• InChIKey: CFPRTRRYSCBHLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43225926
• LogD (pH = 7.4): 2.0630786
• Log P: 2.4082885
• 摩尔折射率: 111.5375 cm^3
• 极化性: 39.286385 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4