8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 388768
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(nc(c(o1)C)CN1CCC2(OC(=O)NC2)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC2(CC1)CNC(=O)O2)OC
• InChI: InChI=1S/C20H25N3O5/c1-13-16(11-23-8-6-20(7-9-23)12-21-19(24)28-20)22-18(27-13)15-10-14(25-2)4-5-17(15)26-3/h4-5,10H,6-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: HTALYOPPEAWSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.8435545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7319638
• LogD (pH = 7.4): 0.9007806
• Log P: 1.2485542
• 摩尔折射率: 112.3354 cm^3
• 极化性: 40.122948 Å^3
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.24
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 5