methyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 844678
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(C(c1nocc1)C)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C16H19N3O2S/c1-10-5-6-15(22-10)16-17-14(12(3)21-16)9-19(4)11(2)13-7-8-20-18-13/h5-8,11H,9H2,1-4H3
• InChIKey: IAPGJVLIZUVOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: 1-(3-isoxazolyl)-N-methyl-N-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8170888
• LogD (pH = 7.4): 3.3126352
• Log P: 3.324601
• 摩尔折射率: 97.0117 cm^3
• 极化性: 33.25899 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.79
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5