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

• ChemBase编号: 572569
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CC(c2nc3c(o2)cccc3)CCC1)C
• Canonical SMILES: Cc1ccc(s1)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C22H23N3O2S/c1-14-9-10-20(28-14)22-24-18(15(2)26-22)13-25-11-5-6-16(12-25)21-23-17-7-3-4-8-19(17)27-21/h3-4,7-10,16H,5-6,11-13H2,1-2H3
• InChIKey: PKODVQFPDXXFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[5-methyl-2-(5-methyl-2-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): 1.9736706
• LogD (pH = 7.4): 3.7418869
• Log P: 4.4806404
• 摩尔折射率: 119.7334 cm^3
• 极化性: 43.638885 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: 4.62
• LOG S: -5.27
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4