N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 455950
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(oc(C(=O)NCc2cc3c(nsn3)cc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H22N4O2S/c1-13(23-9-3-2-4-10-23)17-7-8-18(25-17)19(24)20-12-14-5-6-15-16(11-14)22-26-21-15/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,20,24)
• InChIKey: BTKKQMBBSMRMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.838617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60401917
• LogD (pH = 7.4): 2.3716185
• Log P: 3.10425
• 摩尔折射率: 102.5 cm^3
• 极化性: 39.6158 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5