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

• ChemBase编号: 467449
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1nc(oc1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O4/c1-4-24-14-21(28-20(24)25)9-11-23(12-10-21)13-18-15(2)27-19(22-18)16-5-7-17(26-3)8-6-16/h5-8H,4,9-14H2,1-3H3
• InChIKey: ZPFUQLINLXWQDR-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.020136774
• LogD (pH = 7.4): 1.6236091
• Log P: 1.9867095
• 摩尔折射率: 115.5175 cm^3
• 极化性: 41.25505 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.81
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5