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

• ChemBase编号: 412101
• 分子式: C23H22FN3O2S
• 平均质量: 423.5030832
• 单一同位素质量: 423.14167618
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(oc2C)c2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C23H22FN3O2S/c1-14-18(25-22(29-14)15-9-10-16(24)20(12-15)28-2)13-27-11-5-7-19(27)23-26-17-6-3-4-8-21(17)30-23/h3-4,6,8-10,12,19H,5,7,11,13H2,1-2H3
• InChIKey: VSDFZYUANLNIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-(1-{[2-(4-fluoro-3-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): 3.2059417
• LogD (pH = 7.4): 4.561074
• Log P: 4.702987
• 摩尔折射率: 124.0154 cm^3
• 极化性: 45.405888 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: 4.57
• LOG S: -4.84
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4