(cyclobutylmethyl)(oxolan-2-ylmethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 474240
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1CN(CC1OCCC1)CC1CCC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H24N4O2/c1-2-9-19-16(8-1)18-20-17(24-21-18)13-22(11-14-5-3-6-14)12-15-7-4-10-23-15/h1-2,8-9,14-15H,3-7,10-13H2
• InChIKey: FYCLAVMDEQVSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)(oxolan-2-ylmethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (cyclobutylmethyl)(oxolan-2-ylmethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (cyclobutylmethyl){[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58747774
• LogD (pH = 7.4): 2.330061
• Log P: 2.8911054
• 摩尔折射率: 102.2237 cm^3
• 极化性: 35.84775 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.0
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7