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

• ChemBase编号: 422122
• 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)NC2CC2)ccc1)NCCCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1cccnc1)NC1CC1
• InChI: InChI=1S/C18H21N3O3S/c22-18(21-16-8-9-16)15-6-1-7-17(12-15)25(23,24)20-11-3-5-14-4-2-10-19-13-14/h1-2,4,6-7,10,12-13,16,20H,3,5,8-9,11H2,(H,21,22)
• InChIKey: LNLYAEWMJUDUFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.490393
• LogD (pH = 7.4): 1.5802728
• Log P: 1.5828642
• 摩尔折射率: 96.1106 cm^3
• 极化性: 37.463978 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: 1.51
• LOG S: -1.81
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7