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

• ChemBase编号: 390364
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCN2C(=O)NCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CCN1CCNC1=O
• InChI: InChI=1S/C15H19N5O3S/c1-16-24(22,23)13-4-2-12(3-5-13)14-17-6-8-19(14)10-11-20-9-7-18-15(20)21/h2-6,8,16H,7,9-11H2,1H3,(H,18,21)
• InChIKey: GGRGKZGFNWKLRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.052605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64354235
• LogD (pH = 7.4): -0.12089787
• Log P: -0.102926604
• 摩尔折射率: 99.9604 cm^3
• 极化性: 35.38978 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.07
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5