4-chloro-N-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase编号: 760433
• 分子式: C15H16ClN5O3S
• 平均质量: 381.83724
• 单一同位素质量: 381.06623808
• SMILES: c12c(nc(nc2NCCNS(=O)(=O)c2ccc(cc2)Cl)C)oc(n1)C
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C15H16ClN5O3S/c1-9-19-14(13-15(20-9)24-10(2)21-13)17-7-8-18-25(22,23)12-5-3-11(16)4-6-12/h3-6,18H,7-8H2,1-2H3,(H,17,19,20)
• InChIKey: DVSCFPLULICAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]benzenesulfonamide
• 别名: 4-chloro-N-{2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.6282425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0470088
• LogD (pH = 7.4): 2.044707
• Log P: 2.0470462
• 摩尔折射率: 94.8608 cm^3
• 极化性: 36.585846 Å^3
• 极化表面积: 110.01 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: 6
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.55
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5