N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide

• ChemBase编号: 720450
• 分子式: C22H20N6O2S
• 平均质量: 432.4982
• 单一同位素质量: 432.13684491
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N6O2S/c1-28(13-14-6-7-18-19(10-14)27-31-26-18)22(29)9-8-20-24-25-21(30-20)11-15-12-23-17-5-3-2-4-16(15)17/h2-7,10,12,23H,8-9,11,13H2,1H3
• InChIKey: HBHDZGQDAOCDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.467291
• LogD (pH = 7.4): 2.4672914
• Log P: 2.4672914
• 摩尔折射率: 119.2773 cm^3
• 极化性: 46.458557 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.55
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7