N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 574467
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: s1c(C(=O)NCc2cc3c(nsn3)cc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H15N3O2S2/c20-16(15-6-5-14(22-15)13-2-1-7-21-13)17-9-10-3-4-11-12(8-10)19-23-18-11/h3-6,8,13H,1-2,7,9H2,(H,17,20)
• InChIKey: MWFPWMWKFNFWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.820372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3023262
• LogD (pH = 7.4): 3.3023262
• Log P: 3.3023264
• 摩尔折射率: 90.5804 cm^3
• 极化性: 35.080574 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.86
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4