N-cyclobutyl-3-{[(5-ethylpyridin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 857468
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(NCc1ncc(cc1)CC)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCc1ccc(nc1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C19H23N3O3S/c1-2-14-9-10-17(20-12-14)13-21-26(24,25)18-8-3-5-15(11-18)19(23)22-16-6-4-7-16/h3,5,8-12,16,21H,2,4,6-7,13H2,1H3,(H,22,23)
• InChIKey: QHRIRHSVPOPWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[(5-ethylpyridin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[(5-ethylpyridin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[(5-ethylpyridin-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.52
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.2867093
• LogD (pH = 7.4): 2.3317208
• Log P: 2.333665
• 摩尔折射率: 100.4756 cm^3
• 极化性: 39.223495 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.864507
• 质子受体: 4