N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 670662
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(oc(nn1)CC)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: CCc1nnc(o1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C13H21N3O3/c1-2-11-15-16-12(19-11)14-10-3-6-18-13(9-10)4-7-17-8-5-13/h10H,2-9H2,1H3,(H,14,16)
• InChIKey: DTHRVQBNGAPXFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.295223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21855095
• LogD (pH = 7.4): -0.21859743
• Log P: -0.21854484
• 摩尔折射率: 72.5589 cm^3
• 极化性: 26.757227 Å^3
• 极化表面积: 69.41 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: 1
• Log P: 0.63
• LOG S: -2.2
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 3