3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(3-methylphenyl)ethyl]benzamide

• ChemBase编号: 342096
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NCCc2cc(ccc2)C)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1cccc(c1)C
• InChI: InChI=1S/C19H22N2O4S/c1-14-4-2-5-15(10-14)8-9-20-19(23)16-6-3-7-18(11-16)26(24,25)21-12-17(22)13-21/h2-7,10-11,17,22H,8-9,12-13H2,1H3,(H,20,23)
• InChIKey: DPMGYNATPRUSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(3-methylphenyl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-[2-(3-methylphenyl)ethyl]benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(3-methylphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.925196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8256408
• LogD (pH = 7.4): 1.8256408
• Log P: 1.8256409
• 摩尔折射率: 100.3867 cm^3
• 极化性: 38.909653 Å^3
• 极化表面积: 86.71 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: 1.9
• LOG S: -3.55
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5