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

• ChemBase编号: 763040
• 分子式: C25H29ClN2O4S2
• 平均质量: 521.09176
• 单一同位素质量: 520.1257271
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(Cc1ncccc1)Cc1cc(c(OC2CCCCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(S(=O)(=O)c1ccc(s1)Cl)Cc1ccccn1
• InChI: InChI=1S/C25H29ClN2O4S2/c1-31-23-16-19(11-12-22(23)32-21-9-4-2-3-5-10-21)17-28(18-20-8-6-7-15-27-20)34(29,30)25-14-13-24(26)33-25/h6-8,11-16,21H,2-5,9-10,17-18H2,1H3
• InChIKey: SDTWVAQZLBRBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• 别名: 5-chloro-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): 5.967665
• LogD (pH = 7.4): 5.984135
• Log P: 5.9843497
• 摩尔折射率: 133.3274 cm^3
• 极化性: 53.57467 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: 5.87
• LOG S: -5.39
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7