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

• ChemBase编号: 852890
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(cc(o1)CN(CC1COCC1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)CC1COCC1
• InChI: InChI=1S/C15H19N3O2/c1-18(9-12-4-6-19-11-12)10-14-7-15(17-20-14)13-3-2-5-16-8-13/h2-3,5,7-8,12H,4,6,9-11H2,1H3
• InChIKey: NOOPDENYQCEVRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0406582
• LogD (pH = 7.4): -0.3347531
• Log P: 1.0333673
• 摩尔折射率: 77.1212 cm^3
• 极化性: 30.747217 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -0.31
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5