8-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 668569
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1c(c(oc1c1cc(OC)ccc1)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1oc(c(n1)CN1CCC2(CCC1=O)CCCO2)C
• InChI: InChI=1S/C21H26N2O4/c1-15-18(22-20(27-15)16-5-3-6-17(13-16)25-2)14-23-11-10-21(8-4-12-26-21)9-7-19(23)24/h3,5-6,13H,4,7-12,14H2,1-2H3
• InChIKey: BNUUZVYKOXFFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8608766
• LogD (pH = 7.4): 1.8608809
• Log P: 1.860881
• 摩尔折射率: 111.6786 cm^3
• 极化性: 39.729504 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4