4-methoxy-N-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 662874
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(c2n(ccn2)CCNS(=O)(=O)c2ccc(cc2)OC)c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H19N5O3S/c1-12-15(19-11-18-12)16-17-7-9-21(16)10-8-20-25(22,23)14-5-3-13(24-2)4-6-14/h3-7,9,11,20H,8,10H2,1-2H3,(H,18,19)
• InChIKey: GXIXZZASQGOYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}benzenesulfonamide
• 别名: 4-methoxy-N-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.440855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05891542
• LogD (pH = 7.4): 0.49548897
• Log P: 0.5098798
• 摩尔折射率: 104.0417 cm^3
• 极化性: 37.079407 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.63
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6