3-[(morpholin-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 835327
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(NCC1OCCNC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CNCCO1)NCc1nocc1
• InChI: InChI=1S/C16H20N4O5S/c21-16(18-9-13-4-6-25-20-13)12-2-1-3-15(8-12)26(22,23)19-11-14-10-17-5-7-24-14/h1-4,6,8,14,17,19H,5,7,9-11H2,(H,18,21)
• InChIKey: HAZFHSHSZQWJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(morpholin-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-[(morpholin-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: N-(isoxazol-3-ylmethyl)-3-{[(morpholin-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.888124
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1749983
• LogD (pH = 7.4): -1.4665343
• Log P: -0.6091756
• 摩尔折射率: 94.0892 cm^3
• 极化性: 36.68035 Å^3
• 极化表面积: 122.56 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: 7
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.31
• 极化表面积: 122.56 Å^2
• 可自由旋转的化学键: 6