N-cyclopropyl-4-{[3-(pyridin-4-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 413165
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC2)cc1)NCCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCCc1ccncc1)NC1CC1
• InChI: InChI=1S/C18H21N3O3S/c22-18(21-16-5-6-16)15-3-7-17(8-4-15)25(23,24)20-11-1-2-14-9-12-19-13-10-14/h3-4,7-10,12-13,16,20H,1-2,5-6,11H2,(H,21,22)
• InChIKey: JJJIOBLVIAGJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[3-(pyridin-4-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[3-(pyridin-4-yl)propyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[3-(4-pyridinyl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.898069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4661485
• LogD (pH = 7.4): 1.5799007
• Log P: 1.5828642
• 摩尔折射率: 96.1106 cm^3
• 极化性: 37.464333 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: 1.56
• LOG S: -1.85
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7