N-{5-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase编号: 361842
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(Nc1ncc(CN2CC(OCCC2)C)cn1)c1ccccc1
• Canonical SMILES: CC1OCCCN(C1)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-14-12-21(8-5-9-24-14)13-15-10-18-17(19-11-15)20-25(22,23)16-6-3-2-4-7-16/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3,(H,18,19,20)
• InChIKey: SODKRCDNPLGADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC传统名: N-{5-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• 别名: N-{5-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.871791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55570054
• LogD (pH = 7.4): 0.6355695
• Log P: 0.5648701
• 摩尔折射率: 96.4019 cm^3
• 极化性: 37.800728 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.15
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4