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

• ChemBase编号: 359087
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-14-5-3-6-16(11-14)18-19-17(15(2)23-18)12-20-7-4-8-21(13-22)10-9-20/h3,5-6,11,13H,4,7-10,12H2,1-2H3
• InChIKey: OUTFOWOEGTYLKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28713042
• LogD (pH = 7.4): 1.6257179
• Log P: 1.7610338
• 摩尔折射率: 100.7766 cm^3
• 极化性: 35.005054 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.6
• LOG S: -1.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3