7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 716907
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(cc(o1)CN1CC2(OC(=O)NC2)CCC1)c1ccc(cc1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-3-5-14(6-4-13)16-9-15(24-20-16)10-21-8-2-7-18(12-21)11-19-17(22)23-18/h3-6,9H,2,7-8,10-12H2,1H3,(H,19,22)
• InChIKey: BJXWNSXURXWEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.606016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2969742
• LogD (pH = 7.4): 2.0346966
• Log P: 2.6046484
• 摩尔折射率: 89.8746 cm^3
• 极化性: 35.722782 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.18
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3