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

• ChemBase编号: 583713
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: n1c(oc(c1CN(Cc1noc(c1)c1ccccc1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2S/c1-14-17(21-20(24-14)19-9-6-10-26-19)13-23(2)12-16-11-18(25-22-16)15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3
• InChIKey: BCGMRBFBLBUEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0601492
• LogD (pH = 7.4): 3.6603465
• Log P: 3.6772025
• 摩尔折射率: 112.4752 cm^3
• 极化性: 40.60272 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.28
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6