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

• ChemBase编号: 326433
• 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)NCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1oc(c(n1)CN1CCNC(=O)CC1)C
• InChI: InChI=1S/C19H25N3O4/c1-12-16(24-3)6-5-14(18(12)25-4)19-21-15(13(2)26-19)11-22-9-7-17(23)20-8-10-22/h5-6H,7-11H2,1-4H3,(H,20,23)
• InChIKey: XIUHZPLXEQFXDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.800832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33866838
• LogD (pH = 7.4): 1.1247624
• Log P: 1.3206209
• 摩尔折射率: 108.5407 cm^3
• 极化性: 38.216896 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: 0.94
• LOG S: -2.62
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5