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

• ChemBase编号: 448346
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(NC(c1ccncc1)CC)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccncc1)CC
• InChI: InChI=1S/C18H21N3O3S/c1-3-10-20-18(22)15-6-5-7-16(13-15)25(23,24)21-17(4-2)14-8-11-19-12-9-14/h3,5-9,11-13,17,21H,1,4,10H2,2H3,(H,20,22)
• InChIKey: YNPCZQZFNPRXMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8590765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9464692
• LogD (pH = 7.4): 2.0514917
• Log P: 2.054417
• 摩尔折射率: 97.6489 cm^3
• 极化性: 37.938583 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 2.0
• LOG S: -2.23
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7