3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[1-(pyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 763569
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NC(Cc2ncccc2)C)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C18H21N3O4S/c1-13(9-15-6-2-3-8-19-15)20-18(23)14-5-4-7-17(10-14)26(24,25)21-11-16(22)12-21/h2-8,10,13,16,22H,9,11-12H2,1H3,(H,20,23)
• InChIKey: ORJMKIDKOZWJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[1-(pyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-[1-(pyridin-2-yl)propan-2-yl]benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-(1-methyl-2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.00999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49766585
• LogD (pH = 7.4): 0.5403707
• Log P: 0.54094553
• 摩尔折射率: 97.0296 cm^3
• 极化性: 38.112457 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.2
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5