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

• ChemBase编号: 486780
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1nc2c(o1)cccc2)c1cscc1
• InChI: InChI=1S/C21H21N3O2S/c1-14-18(23-21(25-14)16-8-10-27-13-16)12-24-9-4-5-15(11-24)20-22-17-6-2-3-7-19(17)26-20/h2-3,6-8,10,13,15H,4-5,9,11-12H2,1H3
• InChIKey: YVZDBPRCBQRKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1965519
• LogD (pH = 7.4): 2.9706833
• Log P: 3.8380733
• 摩尔折射率: 114.893 cm^3
• 极化性: 41.871223 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.59
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4