4-methyl-N-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]propyl}benzene-1-sulfonamide

• ChemBase编号: 328305
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCn1c(ncc1)C1COCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCn1ccnc1C1COCC1
• InChI: InChI=1S/C17H23N3O3S/c1-14-3-5-16(6-4-14)24(21,22)19-8-2-10-20-11-9-18-17(20)15-7-12-23-13-15/h3-6,9,11,15,19H,2,7-8,10,12-13H2,1H3
• InChIKey: OXHLLIRJESQDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]propyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-{3-[2-(oxolan-3-yl)imidazol-1-yl]propyl}benzenesulfonamide
• 别名: 4-methyl-N-{3-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]propyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.403983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6452646
• LogD (pH = 7.4): 1.4497194
• Log P: 1.5386701
• 摩尔折射率: 93.3961 cm^3
• 极化性: 36.568424 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6