3-methyl-7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 580876
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(no1)c1ccc(cc1)C)CC2)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H21N3O3/c1-13-3-5-14(6-4-13)16-9-15(24-19-16)10-21-8-7-18(12-21)11-20(2)17(22)23-18/h3-6,9H,7-8,10-12H2,1-2H3
• InChIKey: PVHKJFSBCFYHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.05796676
• LogD (pH = 7.4): 1.6918199
• Log P: 2.3109617
• 摩尔折射率: 90.1267 cm^3
• 极化性: 35.722782 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.41
• LOG S: -1.78
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3