8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 315565
• 分子式: C19H19F3N2O4
• 平均质量: 396.3603696
• 单一同位素质量: 396.12969176
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O4/c1-12-15(10-24-7-5-18(6-8-24)11-26-17(25)28-18)23-16(27-12)13-3-2-4-14(9-13)19(20,21)22/h2-4,9H,5-8,10-11H2,1H3
• InChIKey: FUUXQANYULUNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,3-dioxa-8-azaspiro[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): 0.9571301
• LogD (pH = 7.4): 2.6717513
• Log P: 3.1709058
• 摩尔折射率: 103.4329 cm^3
• 极化性: 35.780113 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.76
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3