4-({5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

• ChemBase编号: 409130
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)CC1CCCCC1
• Canonical SMILES: C1CCC(CC1)Cn1nnc(c1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H24N6O2/c1-2-4-13(5-3-1)10-22-11-14(18-20-22)16-17-15(19-24-16)12-21-6-8-23-9-7-21/h11,13H,1-10,12H2
• InChIKey: NGTDLROFMJGVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(cyclohexylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1470315
• LogD (pH = 7.4): 2.1947653
• Log P: 2.1954093
• 摩尔折射率: 111.537 cm^3
• 极化性: 34.48842 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.22
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5