3-{methyl[2-(pyridin-4-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 474557
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC=C)ccc1)N(CCc1ccncc1)C
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)N(CCc1ccncc1)C
• InChI: InChI=1S/C18H21N3O3S/c1-3-10-20-18(22)16-5-4-6-17(14-16)25(23,24)21(2)13-9-15-7-11-19-12-8-15/h3-8,11-12,14H,1,9-10,13H2,2H3,(H,20,22)
• InChIKey: BJZDXSAAKMLGCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.511373
• LogD (pH = 7.4): 1.6259207
• Log P: 1.6276568
• 摩尔折射率: 98.3578 cm^3
• 极化性: 37.94102 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.22
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7