3-{[3-(hydroxymethyl)morpholin-4-yl]sulfonyl}-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 528063
• 分子式: C16H19N3O6S
• 平均质量: 381.40356
• 单一同位素质量: 381.09945634
• SMILES: S(=O)(=O)(N1C(COCC1)CO)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: OCC1COCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1nocc1
• InChI: InChI=1S/C16H19N3O6S/c20-10-14-11-24-7-5-19(14)26(22,23)15-3-1-2-12(8-15)16(21)17-9-13-4-6-25-18-13/h1-4,6,8,14,20H,5,7,9-11H2,(H,17,21)
• InChIKey: PDFOAATYLAHWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(hydroxymethyl)morpholin-4-yl]sulfonyl}-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-[3-(hydroxymethyl)morpholin-4-ylsulfonyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 3-{[3-(hydroxymethyl)morpholin-4-yl]sulfonyl}-N-(isoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.696599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5774001
• LogD (pH = 7.4): -0.5774001
• Log P: -0.5773999
• 摩尔折射率: 92.5538 cm^3
• 极化性: 35.8303 Å^3
• 极化表面积: 121.97 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: 7
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.81
• 极化表面积: 121.97 Å^2
• 可自由旋转的化学键: 5