N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 461246
• 分子式: C21H21N5O3S
• 平均质量: 423.48814
• 单一同位素质量: 423.13651056
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1cc2c(nsn2)cc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C21H21N5O3S/c1-26(13-14-8-9-16-17(12-14)25-30-24-16)19(27)11-10-18-22-23-21(29-18)20(28-2)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3
• InChIKey: LRGYZPDOCNQMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.296497
• LogD (pH = 7.4): 2.2964973
• Log P: 2.2964973
• 摩尔折射率: 114.2802 cm^3
• 极化性: 43.884605 Å^3
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.33
• LOG S: -4.0
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 7