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

• ChemBase编号: 667517
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-3-4-6-14(12)17-19-15(13(2)22-17)11-20-9-7-16(21)18-8-10-20/h3-6H,7-11H2,1-2H3,(H,18,21)
• InChIKey: SXAFJWNJXCKNID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09241942
• LogD (pH = 7.4): 1.4127319
• Log P: 1.6359633
• 摩尔折射率: 95.6143 cm^3
• 极化性: 33.162956 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: 1.16
• LOG S: -2.37
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3