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

• ChemBase编号: 387312
• 分子式: C25H30N2O4S2
• 平均质量: 486.6467
• 单一同位素质量: 486.16469945
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(OC2CCCCCC2)cc1)OC)c1sccc1
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(S(=O)(=O)c1cccs1)Cc1ccccn1
• InChI: InChI=1S/C25H30N2O4S2/c1-30-24-17-20(13-14-23(24)31-22-10-4-2-3-5-11-22)18-27(19-21-9-6-7-15-26-21)33(28,29)25-12-8-16-32-25/h6-9,12-17,22H,2-5,10-11,18-19H2,1H3
• InChIKey: BUIVYCVRZXQXCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1976247
• LogD (pH = 7.4): 5.2140946
• Log P: 5.214309
• 摩尔折射率: 129.3627 cm^3
• 极化性: 51.616966 Å^3
• 极化表面积: 68.73 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: 6
• 质子供体: 0
• Log P: 5.14
• LOG S: -4.61
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7