3-[(2,2-dimethylmorpholin-4-yl)sulfonyl]-N-(oxolan-3-ylmethyl)benzamide

• ChemBase编号: 653607
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N1CC(OCC1)(C)C)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOC(C1)(C)C)NCC1COCC1
• InChI: InChI=1S/C18H26N2O5S/c1-18(2)13-20(7-9-25-18)26(22,23)16-5-3-4-15(10-16)17(21)19-11-14-6-8-24-12-14/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,19,21)
• InChIKey: JTWKNRJCNKWMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2-dimethylmorpholin-4-yl)sulfonyl]-N-(oxolan-3-ylmethyl)benzamide
• IUPAC传统名: 3-(2,2-dimethylmorpholin-4-ylsulfonyl)-N-(oxolan-3-ylmethyl)benzamide
• 别名: 3-[(2,2-dimethylmorpholin-4-yl)sulfonyl]-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.006205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.598371
• LogD (pH = 7.4): 0.59837115
• Log P: 0.5983712
• 摩尔折射率: 98.7096 cm^3
• 极化性: 38.68671 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4