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

• ChemBase编号: 791050
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(oc1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(c(o1)C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H22N4O4/c1-12-14(21-16(27-12)13-5-3-4-6-15(13)26-2)11-23-17(24)19(22-18(23)25)7-9-20-10-8-19/h3-6,20H,7-11H2,1-2H3,(H,22,25)
• InChIKey: NAMUFICAWGZVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[2-(2-methoxyphenyl)-5-methyl-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: 11.0623455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.759448
• LogD (pH = 7.4): -2.0617764
• Log P: 0.07876895
• 摩尔折射率: 107.6533 cm^3
• 极化性: 38.120995 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.2
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4