N-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]-1H-1,3-benzodiazol-5-yl]-N-methylthiophene-2-sulfonamide

• ChemBase编号: 125991
• 分子式: C27H32N4O3S2
• 平均质量: 524.69798
• 单一同位素质量: 524.1915829
• SMILES: c1ccsc1S(=O)(=O)N(C)c1ccc2c(c1)nc(Cc1ccc(cn1)OCC)n2CC1CCCCC1
• Canonical SMILES: CCOc1ccc(nc1)Cc1nc2c(n1CC1CCCCC1)ccc(c2)N(S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
• InChIKey: YIEVWZCZMDYKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]-1H-1,3-benzodiazol-5-yl]-N-methylthiophene-2-sulfonamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]-1,3-benzodiazol-5-yl]-N-methylthiophene-2-sulfonamide
• 别名: AZ-11713908

登记号

• PubChem SID: 162220334
• PubChem CID: 57390958
• Chemspider ID: 26286889
• 维基百科标题: AZ-11713908

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.964567
• LogD (pH = 7.4): 5.5611997
• Log P: 5.579962
• 摩尔折射率: 141.4503 cm^3
• 极化性: 56.91869 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false