2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase编号: 686218
• 分子式: C24H23N3O4S
• 平均质量: 449.52212
• 单一同位素质量: 449.14092723
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(oc2C)c2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H23N3O4S/c1-14-17(25-23(31-14)15-10-19(28-2)22-20(11-15)29-13-30-22)12-27-9-5-7-18(27)24-26-16-6-3-4-8-21(16)32-24/h3-4,6,8,10-11,18H,5,7,9,12-13H2,1-2H3
• InChIKey: FFQCADDMBKOVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.69515
• LogD (pH = 7.4): 4.0441093
• Log P: 4.183519
• 摩尔折射率: 129.5659 cm^3
• 极化性: 48.222725 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.78
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4