N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 848558
• 分子式: C27H31N5O4S2
• 平均质量: 553.69614
• 单一同位素质量: 553.1817465
• SMILES: c1(S(=O)(=O)NCCOc2c(ccc(c2)CN2CCN(c3c(C)cccc3)CC2)OC)c2nsnc2ccc1
• Canonical SMILES: COc1ccc(cc1OCCNS(=O)(=O)c1cccc2c1nsn2)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H31N5O4S2/c1-20-6-3-4-8-23(20)32-15-13-31(14-16-32)19-21-10-11-24(35-2)25(18-21)36-17-12-28-38(33,34)26-9-5-7-22-27(26)30-37-29-22/h3-11,18,28H,12-17,19H2,1-2H3
• InChIKey: LKWBTLBATRXLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.025573
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.7347112
• LogD (pH = 7.4): 4.3179626
• Log P: 4.4945555
• 摩尔折射率: 150.7429 cm^3
• 极化性: 59.06326 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.38
• LOG S: -5.51
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8