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

• ChemBase编号: 669589
• 分子式: C21H21N3OS2
• 平均质量: 395.54094
• 单一同位素质量: 395.11260431
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c(s2)cccc3)CCC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nc2c(s1)cccc2)c1sccc1C
• InChI: InChI=1S/C21H21N3OS2/c1-13-9-11-26-19(13)20-22-16(14(2)25-20)12-24-10-5-7-17(24)21-23-15-6-3-4-8-18(15)27-21/h3-4,6,8-9,11,17H,5,7,10,12H2,1-2H3
• InChIKey: BHOMQCGBICWTGI-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}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-(1-{[5-methyl-2-(3-methyl-2-thienyl)-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): 3.6764376
• LogD (pH = 7.4): 4.908322
• Log P: 5.0085263
• 摩尔折射率: 119.2669 cm^3
• 极化性: 43.67021 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.96
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4