N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 649355
• 分子式: C19H16N6O3S
• 平均质量: 408.43374
• 单一同位素质量: 408.1004594
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H16N6O3S/c26-19(20-8-12-5-6-14-15(7-12)23-29-22-14)16-10-25(24-21-16)9-13-11-27-17-3-1-2-4-18(17)28-13/h1-7,10,13H,8-9,11H2,(H,20,26)
• InChIKey: FOIRQHDQWSBOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.663523
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7231188
• LogD (pH = 7.4): 2.7230983
• Log P: 2.7231193
• 摩尔折射率: 116.7331 cm^3
• 极化性: 40.71771 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.12
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5