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

• ChemBase编号: 860233
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1c(cc(o1)CN(CC1COCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)CC1COCC1
• InChI: InChI=1S/C16H20N2O2/c1-18(10-13-7-8-19-12-13)11-15-9-16(17-20-15)14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-12H2,1H3
• InChIKey: CGFUOJDCFJZGDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8100844
• LogD (pH = 7.4): 0.8789305
• Log P: 2.2510397
• 摩尔折射率: 79.2781 cm^3
• 极化性: 31.655067 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.41
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5