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

• ChemBase编号: 739210
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCNC(=O)CC1)C
• InChI: InChI=1S/C19H25N3O3/c1-12-13(2)17(24-4)6-5-15(12)19-21-16(14(3)25-19)11-22-9-7-18(23)20-8-10-22/h5-6H,7-11H2,1-4H3,(H,20,23)
• InChIKey: RUNAFRVVYTVAFA-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}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.962536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26534638
• LogD (pH = 7.4): 1.7693194
• Log P: 1.9917135
• 摩尔折射率: 107.1187 cm^3
• 极化性: 37.44596 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: 1.79
• LOG S: -3.23
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4