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

• ChemBase编号: 842721
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1c(cc(o1)CN(CC1OCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C17H22N2O2/c1-19(12-15-9-5-6-10-20-15)13-16-11-17(18-21-16)14-7-3-2-4-8-14/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3
• InChIKey: IMOAVUBNYQLUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-2-ylmethyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: methyl(oxan-2-ylmethyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: N-methyl-1-(3-phenylisoxazol-5-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76541954
• LogD (pH = 7.4): 2.5078185
• Log P: 3.0954225
• 摩尔折射率: 83.5401 cm^3
• 极化性: 33.500435 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: 2.07
• LOG S: -2.05
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5