N-(2,3-dihydro-1H-inden-2-yl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 526364
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NC2Cc3c(C2)cccc3)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O4S/c22-17-11-21(12-17)26(24,25)18-7-3-6-15(10-18)19(23)20-16-8-13-4-1-2-5-14(13)9-16/h1-7,10,16-17,22H,8-9,11-12H2,(H,20,23)
• InChIKey: IEVZVJOEUXIJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-(3-hydroxyazetidin-1-ylsulfonyl)benzamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.003927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.411875
• LogD (pH = 7.4): 1.411875
• Log P: 1.4118751
• 摩尔折射率: 98.3253 cm^3
• 极化性: 38.262047 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3