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

• ChemBase编号: 838089
• 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)NCc2c(c(ccc2)C)C)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1C)C
• InChI: InChI=1S/C19H22N2O4S/c1-13-5-3-7-16(14(13)2)10-20-19(23)15-6-4-8-18(9-15)26(24,25)21-11-17(22)12-21/h3-9,17,22H,10-12H2,1-2H3,(H,20,23)
• InChIKey: RXSMXBXCDJRYTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.050401
• LogD (pH = 7.4): 2.050401
• Log P: 2.050401
• 摩尔折射率: 100.6729 cm^3
• 极化性: 38.832336 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4