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

• ChemBase编号: 667732
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1nc2c(o1)cccc2)c1sccc1C
• InChI: InChI=1S/C22H23N3O2S/c1-14-9-11-28-20(14)22-24-18(15(2)26-22)13-25-10-5-6-16(12-25)21-23-17-7-3-4-8-19(17)27-21/h3-4,7-9,11,16H,5-6,10,12-13H2,1-2H3
• InChIKey: SDQBFVWNDISINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[5-methyl-2-(3-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): 1.8254395
• LogD (pH = 7.4): 3.594981
• Log P: 4.348201
• 摩尔折射率: 119.7183 cm^3
• 极化性: 43.63481 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: 4.32
• LOG S: -4.97
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4