[(3-methyl-1,2-oxazol-5-yl)methyl](2-methylpropyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 329024
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: c1(onc(c1)C)CN(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1onc(c1)C)Cc1cscc1)C
• InChI: InChI=1S/C14H20N2OS/c1-11(2)7-16(8-13-4-5-18-10-13)9-14-6-12(3)15-17-14/h4-6,10-11H,7-9H2,1-3H3
• InChIKey: QSGBYJSYKRNLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1,2-oxazol-5-yl)methyl](2-methylpropyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(3-methyl-1,2-oxazol-5-yl)methyl](2-methylpropyl)(thiophen-3-ylmethyl)amine
• 别名: 2-methyl-N-[(3-methylisoxazol-5-yl)methyl]-N-(3-thienylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4690785
• LogD (pH = 7.4): 2.242953
• Log P: 3.0797775
• 摩尔折射率: 75.9743 cm^3
• 极化性: 28.884727 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -2.9
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6