N-(3-cyano-4-methylphenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 591623
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)Nc2cc(C#N)c(cc2)C)ccc1
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O
• InChI: InChI=1S/C18H17N3O4S/c1-12-5-6-15(7-14(12)9-19)20-18(23)13-3-2-4-17(8-13)26(24,25)21-10-16(22)11-21/h2-8,16,22H,10-11H2,1H3,(H,20,23)
• InChIKey: UUHITVYSBSOQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methylphenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(3-cyano-4-methylphenyl)-3-(3-hydroxyazetidin-1-ylsulfonyl)benzamide
• 别名: N-(3-cyano-4-methylphenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.130483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6861712
• LogD (pH = 7.4): 1.6861635
• Log P: 1.6861712
• 摩尔折射率: 98.2991 cm^3
• 极化性: 37.265907 Å^3
• 极化表面积: 110.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.68
• 极化表面积: 110.5 Å^2
• 可自由旋转的化学键: 3