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

• ChemBase编号: 495633
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: s1c(ccc1CN(Cc1ncoc1)Cc1ncoc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C17H19N3O3S/c1-2-16(23-5-1)17-4-3-15(24-17)8-20(6-13-9-21-11-18-13)7-14-10-22-12-19-14/h3-4,9-12,16H,1-2,5-8H2
• InChIKey: ATMOBSCYFZQONQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7190447
• LogD (pH = 7.4): 1.795904
• Log P: 1.7969774
• 摩尔折射率: 89.6526 cm^3
• 极化性: 34.558247 Å^3
• 极化表面积: 64.53 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: 0
• Log P: 1.11
• LOG S: -1.66
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7