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

• ChemBase编号: 433148
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(C(=O)Nc2ccc(SCCC)cc2)CC(C1)c1cnccc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H21N3OS/c1-2-10-23-17-7-5-16(6-8-17)20-18(22)21-12-15(13-21)14-4-3-9-19-11-14/h3-9,11,15H,2,10,12-13H2,1H3,(H,20,22)
• InChIKey: CZYZWISLWRCRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(propylsulfanyl)phenyl]-3-(pyridin-3-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[4-(propylsulfanyl)phenyl]-3-(pyridin-3-yl)azetidine-1-carboxamide
• 别名: N-[4-(propylthio)phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9278014
• LogD (pH = 7.4): 3.0112178
• Log P: 3.0124223
• 摩尔折射率: 96.7227 cm^3
• 极化性: 36.558464 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5