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

• ChemBase编号: 436039
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(N(C(c1nocc1)C)C)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C16H19N3O4S/c1-4-9-17-16(20)13-6-5-7-14(11-13)24(21,22)19(3)12(2)15-8-10-23-18-15/h4-8,10-12H,1,9H2,2-3H3,(H,17,20)
• InChIKey: ZODPAYLCVBGYQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.017139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5714493
• LogD (pH = 7.4): 1.5714494
• Log P: 1.5714495
• 摩尔折射率: 91.1734 cm^3
• 极化性: 34.876743 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6