N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 675073
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(onc1CCNC1CC2(OCC1)CCOCC2)c1ccccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-2-4-15(5-3-1)18-21-17(22-25-18)6-10-20-16-7-11-24-19(14-16)8-12-23-13-9-19/h1-5,16,20H,6-14H2
• InChIKey: QGXXGTWTRIJKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6392878
• LogD (pH = 7.4): -0.5600716
• Log P: 1.6637836
• 摩尔折射率: 106.0744 cm^3
• 极化性: 37.348415 Å^3
• 极化表面积: 69.41 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: 1
• Log P: 2.13
• LOG S: -2.55
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 5