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

• ChemBase编号: 371965
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-11-14(10-20-7-5-15(21)18-6-8-20)19-16(22-11)12-3-2-4-13(17)9-12/h2-4,9H,5-8,10H2,1H3,(H,18,21)
• InChIKey: WYDJOZQDYAMXSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.992536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03532957
• LogD (pH = 7.4): 1.5184077
• Log P: 1.7265867
• 摩尔折射率: 95.3779 cm^3
• 极化性: 33.278675 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.81
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3