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

• ChemBase编号: 599073
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c(s2)cccc3)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C23H23N3O2S/c1-15-18(24-22(28-15)16-8-3-5-11-20(16)27-2)14-26-13-7-10-19(26)23-25-17-9-4-6-12-21(17)29-23/h3-6,8-9,11-12,19H,7,10,13-14H2,1-2H3
• InChIKey: IHFKXAWBYDGFOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.08359
• LogD (pH = 7.4): 4.4241867
• Log P: 4.5602856
• 摩尔折射率: 123.799 cm^3
• 极化性: 45.77299 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.48
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4