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

• ChemBase编号: 781588
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(nc(c(o1)C)CN1CCC2(OC(=O)N(C2)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-13-16(21-17(25-13)14-5-3-4-6-15(14)20)11-23-9-7-19(8-10-23)12-22(2)18(24)26-19/h3-6H,7-12H2,1-2H3
• InChIKey: DLRRUXIEQNYKPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42083198
• LogD (pH = 7.4): 2.0493996
• Log P: 2.3916175
• 摩尔折射率: 109.1105 cm^3
• 极化性: 38.798286 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 2.77
• LOG S: -3.3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3