N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 491071
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(nc(no1)CNC1CC2(OCC1)CCOCC2)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1onc(n1)CNC1CCOC2(C1)CCOCC2)F
• InChI: InChI=1S/C18H21F2N3O3/c19-13-2-1-3-14(20)16(13)17-22-15(23-26-17)11-21-12-4-7-25-18(10-12)5-8-24-9-6-18/h1-3,12,21H,4-11H2
• InChIKey: FZRNZOYXXNLLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30194372
• LogD (pH = 7.4): 1.3624177
• Log P: 1.7669445
• 摩尔折射率: 101.8078 cm^3
• 极化性: 35.040302 Å^3
• 极化表面积: 69.41 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: 1
• Log P: 1.26
• LOG S: -2.63
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 4