2-(1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase编号: 529093
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(oc2C)c2oc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H21N3O2S/c1-13-9-10-18(25-13)20-22-16(14(2)26-20)12-24-11-5-7-17(24)21-23-15-6-3-4-8-19(15)27-21/h3-4,6,8-10,17H,5,7,11-12H2,1-2H3
• InChIKey: OIGXFVNUKQBADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-(1-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.628937
• LogD (pH = 7.4): 3.8738635
• Log P: 3.9777646
• 摩尔折射率: 114.8764 cm^3
• 极化性: 41.884342 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: 4.42
• LOG S: -4.5
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4