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

• ChemBase编号: 572141
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN(Cc1ncccc1)CC1OCCC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)CN(Cc1onc(n1)c1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H21N5O2/c1-3-9-20-15(6-1)12-24(13-16-7-5-11-25-16)14-18-22-19(23-26-18)17-8-2-4-10-21-17/h1-4,6,8-10,16H,5,7,11-14H2
• InChIKey: NNKFHCWTSOJOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: (2-pyridinylmethyl){[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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0488405
• LogD (pH = 7.4): 2.362686
• Log P: 2.368591
• 摩尔折射率: 107.6142 cm^3
• 极化性: 37.90361 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.75
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7