N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 365265
• 分子式: C24H24N4O5S2
• 平均质量: 512.60116
• 单一同位素质量: 512.11881189
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(S(=O)(=O)c1cccc2c1nsn2)Cc1cccnc1
• InChI: InChI=1S/C24H24N4O5S2/c1-31-22-12-17(7-8-21(22)33-19-9-11-32-16-19)14-28(15-18-4-3-10-25-13-18)35(29,30)23-6-2-5-20-24(23)27-34-26-20/h2-8,10,12-13,19H,9,11,14-16H2,1H3
• InChIKey: OFPJOXWCRITAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.9160633
• LogD (pH = 7.4): 2.98642
• Log P: 2.9874153
• 摩尔折射率: 132.0965 cm^3
• 极化性: 52.6077 Å^3
• 极化表面积: 103.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.73
• 极化表面积: 103.74 Å^2
• 可自由旋转的化学键: 7