N-[4-(propylsulfamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide

• ChemBase编号: 315382
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CC(C2)c2ncccc2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H22N4O3S/c1-2-10-20-26(24,25)16-8-6-15(7-9-16)21-18(23)22-12-14(13-22)17-5-3-4-11-19-17/h3-9,11,14,20H,2,10,12-13H2,1H3,(H,21,23)
• InChIKey: KHHRUPIPEZRMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(propylsulfamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[4-(propylsulfamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• 别名: N-{4-[(propylamino)sulfonyl]phenyl}-3-pyridin-2-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.194933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6068987
• LogD (pH = 7.4): 1.6388286
• Log P: 1.6398774
• 摩尔折射率: 100.4391 cm^3
• 极化性: 38.812397 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.88
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5