N-(1,3-benzothiazol-2-ylmethyl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 344408
• 分子式: C22H22N4O4S
• 平均质量: 438.49948
• 单一同位素质量: 438.1361762
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCc1nnc(o1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)NCc1nc2c(s1)cccc2)OC
• InChI: InChI=1S/C22H22N4O4S/c1-28-15-7-8-17(29-2)14(11-15)12-21-26-25-20(30-21)10-9-19(27)23-13-22-24-16-5-3-4-6-18(16)31-22/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: MQHJXNXVRPDLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.795268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8992226
• LogD (pH = 7.4): 1.8992718
• Log P: 1.899274
• 摩尔折射率: 116.1358 cm^3
• 极化性: 45.311337 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.02
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7