N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 599766
• 分子式: C27H30N4O4S2
• 平均质量: 538.6815
• 单一同位素质量: 538.17084746
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(Cc1ncccc1)Cc1cc(c(OC2CCCCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(S(=O)(=O)c1cccc2c1nsn2)Cc1ccccn1
• InChI: InChI=1S/C27H30N4O4S2/c1-34-25-17-20(14-15-24(25)35-22-10-4-2-3-5-11-22)18-31(19-21-9-6-7-16-28-21)37(32,33)26-13-8-12-23-27(26)30-36-29-23/h6-9,12-17,22H,2-5,10-11,18-19H2,1H3
• InChIKey: UYXSOLSKQLVUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-N-(2-pyridinylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.3948154
• LogD (pH = 7.4): 5.411286
• Log P: 5.4115
• 摩尔折射率: 143.5794 cm^3
• 极化性: 57.412586 Å^3
• 极化表面积: 94.51 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: 8
• 质子供体: 0
• Log P: 5.66
• LOG S: -4.52
• 极化表面积: 94.51 Å^2
• 可自由旋转的化学键: 7