3-[(oxolan-2-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 422350
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(NCC1OCCC1)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCCO1)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c22-17(19-10-14-6-7-18-12-20-14)13-3-1-5-16(9-13)26(23,24)21-11-15-4-2-8-25-15/h1,3,5-7,9,12,15,21H,2,4,8,10-11H2,(H,19,22)
• InChIKey: ZSEDUHJYARWHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-2-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-[(oxolan-2-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: N-(pyrimidin-4-ylmethyl)-3-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.875614
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1782534
• LogD (pH = 7.4): 0.17700778
• Log P: 0.17829269
• 摩尔折射率: 96.0971 cm^3
• 极化性: 37.325806 Å^3
• 极化表面积: 110.28 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: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.88
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 6