3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 407591
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(NCc1c(nccc1)N)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1N)NC1COCC1
• InChI: InChI=1S/C17H20N4O4S/c18-16-13(4-2-7-19-16)10-20-26(23,24)15-5-1-3-12(9-15)17(22)21-14-6-8-25-11-14/h1-5,7,9,14,20H,6,8,10-11H2,(H2,18,19)(H,21,22)
• InChIKey: KGFRKXZYOOIMTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.869157
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9053777
• LogD (pH = 7.4): -0.0065261973
• Log P: 0.050827634
• 摩尔折射率: 98.1674 cm^3
• 极化性: 37.50645 Å^3
• 极化表面积: 123.41 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: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.22
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 5