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

• ChemBase编号: 425214
• 分子式: C16H16N2OS
• 平均质量: 284.37604
• 单一同位素质量: 284.09833414
• SMILES: n1c(cc(o1)CN(Cc1cscc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C16H16N2OS/c1-18(10-13-7-8-20-12-13)11-15-9-16(17-19-15)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3
• InChIKey: HPHXYHSDQZWLFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6215276
• LogD (pH = 7.4): 3.3059812
• Log P: 3.7371798
• 摩尔折射率: 82.4028 cm^3
• 极化性: 32.567173 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.82
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5