[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 416075
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: s1c(ccc1CN(Cc1onc(c1)CC)C)C1OCCCC1
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C17H24N2O2S/c1-3-13-10-14(21-18-13)11-19(2)12-15-7-8-17(22-15)16-6-4-5-9-20-16/h7-8,10,16H,3-6,9,11-12H2,1-2H3
• InChIKey: ZIEGCXFAIREQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7887207
• LogD (pH = 7.4): 3.333097
• Log P: 3.586799
• 摩尔折射率: 89.8045 cm^3
• 极化性: 34.382378 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.0
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6