N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 606507
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NCC(CN(C)C)(C)C)ccc1
• Canonical SMILES: CN(CC(CNC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)O)(C)C)C
• InChI: InChI=1S/C17H27N3O4S/c1-17(2,12-19(3)4)11-18-16(22)13-6-5-7-15(8-13)25(23,24)20-9-14(21)10-20/h5-8,14,21H,9-12H2,1-4H3,(H,18,22)
• InChIKey: GDJNWSPWXYYMPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9815936
• LogD (pH = 7.4): -1.5640223
• Log P: 0.3493646
• 摩尔折射率: 97.6217 cm^3
• 极化性: 38.304142 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.33
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6