3-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 313405
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(NCC1ON=C(C1)CC)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C16H21N3O4S/c1-3-8-17-16(20)12-6-5-7-15(9-12)24(21,22)18-11-14-10-13(4-2)19-23-14/h3,5-7,9,14,18H,1,4,8,10-11H2,2H3,(H,17,20)
• InChIKey: RGSXDBJOPGMOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.875417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6279348
• LogD (pH = 7.4): 1.6280559
• Log P: 1.6293589
• 摩尔折射率: 91.2176 cm^3
• 极化性: 35.50942 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.61
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 7