3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 709779
• 分子式: C15H17N3O4S2
• 平均质量: 367.44318
• 单一同位素质量: 367.06604804
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)N(Cc2nccs2)C)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C15H17N3O4S2/c1-17(10-14-16-5-6-23-14)15(20)11-3-2-4-13(7-11)24(21,22)18-8-12(19)9-18/h2-7,12,19H,8-10H2,1H3
• InChIKey: SDWKRSHFHNEGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.692157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.021000043
• LogD (pH = 7.4): -0.020808853
• Log P: -0.020806393
• 摩尔折射率: 90.0226 cm^3
• 极化性: 35.03807 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.21
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4