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

• ChemBase编号: 345314
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(oc2C)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C23H23N3O2S/c1-15-19(24-22(28-15)16-9-11-17(27-2)12-10-16)14-26-13-5-7-20(26)23-25-18-6-3-4-8-21(18)29-23/h3-4,6,8-12,20H,5,7,13-14H2,1-2H3
• InChIKey: OKFNOAWGDFUINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-(1-{[2-(4-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): 3.0371726
• LogD (pH = 7.4): 4.410628
• Log P: 4.5602856
• 摩尔折射率: 123.799 cm^3
• 极化性: 45.76591 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: 4.55
• LOG S: -4.4
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4