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

• ChemBase编号: 546234
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(onc1CNC1CC2(OCC1)CCOCC2)c1cc2c(OCO2)cc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-2-15-16(25-12-24-15)9-13(1)18-21-17(22-27-18)11-20-14-3-6-26-19(10-14)4-7-23-8-5-19/h1-2,9,14,20H,3-8,10-12H2
• InChIKey: SSSYHDKQUILVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.75108695
• Log P: 1.1601019
• 摩尔折射率: 107.1419 cm^3
• 极化性: 38.095707 Å^3
• 极化表面积: 87.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.91574305

Provided by Chembridge

• Log P: 1.37
• LOG S: -2.4
• 极化表面积: 87.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 1