2-({3-[(3-hydroxyazetidin-1-yl)sulfonyl]phenyl}formamido)-N,N-dimethylbutanamide

• ChemBase编号: 648992
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NC(C(=O)N(C)C)CC)ccc1
• Canonical SMILES: CCC(C(=O)N(C)C)NC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O
• InChI: InChI=1S/C16H23N3O5S/c1-4-14(16(22)18(2)3)17-15(21)11-6-5-7-13(8-11)25(23,24)19-9-12(20)10-19/h5-8,12,14,20H,4,9-10H2,1-3H3,(H,17,21)
• InChIKey: PDQIWMBYYHZQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3-hydroxyazetidin-1-yl)sulfonyl]phenyl}formamido)-N,N-dimethylbutanamide
• IUPAC传统名: 2-{[3-(3-hydroxyazetidin-1-ylsulfonyl)phenyl]formamido}-N,N-dimethylbutanamide
• 别名: N-{1-[(dimethylamino)carbonyl]propyl}-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.96232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4912354
• LogD (pH = 7.4): -0.49123546
• Log P: -0.49123535
• 摩尔折射率: 92.696 cm^3
• 极化性: 36.220894 Å^3
• 极化表面积: 107.02 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: -0.52
• LOG S: -2.76
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5