N-cyclobutyl-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 562380
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C14H18N2O4S/c17-12-8-16(9-12)21(19,20)13-6-1-3-10(7-13)14(18)15-11-4-2-5-11/h1,3,6-7,11-12,17H,2,4-5,8-9H2,(H,15,18)
• InChIKey: NAMPWILKQYRNJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.20921823
• LogD (pH = 7.4): 0.2092183
• Log P: 0.2092184
• 摩尔折射率: 77.7901 cm^3
• 极化性: 30.566084 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.011213
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 0.36
• LOG S: -1.77
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4