bis(1,3-oxazol-4-ylmethyl)({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})amine

• ChemBase编号: 419481
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(sc(cc1)CN(Cc1ncoc1)Cc1ncoc1)c1n[nH]cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(s1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C16H15N5O2S/c1-2-16(15-3-4-19-20-15)24-14(1)7-21(5-12-8-22-10-17-12)6-13-9-23-11-18-13/h1-4,8-11H,5-7H2,(H,19,20)
• InChIKey: MUUUACCCOZKZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(1,3-oxazol-4-ylmethyl)({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})amine
• IUPAC传统名: bis(1,3-oxazol-4-ylmethyl)({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})amine
• 别名: 1-(1,3-oxazol-4-yl)-N-(1,3-oxazol-4-ylmethyl)-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.381199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5507475
• LogD (pH = 7.4): 1.6556469
• Log P: 1.6571625
• 摩尔折射率: 89.3259 cm^3
• 极化性: 34.96251 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.79
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7