8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 782175
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-5-3-6-16(11-14)18-22-17(15(2)25-18)12-23-9-4-7-20(8-10-23)13-21-19(24)26-20/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: ZKWVTYAVJVNIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.928196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.018172443
• LogD (pH = 7.4): 1.7557389
• Log P: 2.5946808
• 摩尔折射率: 109.0948 cm^3
• 极化性: 38.654034 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: 3.21
• LOG S: -3.52
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3