3-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 792405
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(oc1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H22N4O3/c1-12-4-3-5-14(10-12)16-21-15(13(2)26-16)11-23-17(24)19(22-18(23)25)6-8-20-9-7-19/h3-5,10,20H,6-9,11H2,1-2H3,(H,22,25)
• InChIKey: XSRXQNFFIZKTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.198932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.088371
• LogD (pH = 7.4): -1.3908323
• Log P: 0.82326
• 摩尔折射率: 106.2313 cm^3
• 极化性: 37.341457 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3