3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 339093
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccon1
• InChI: InChI=1S/C17H22N4O4S/c1-20-7-3-8-21(10-9-20)26(23,24)16-5-2-4-14(12-16)17(22)18-13-15-6-11-25-19-15/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,18,22)
• InChIKey: MISAHKZOZYAHJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.343228
• LogD (pH = 7.4): 0.02927297
• Log P: 0.17851481
• 摩尔折射率: 98.4323 cm^3
• 极化性: 37.77079 Å^3
• 极化表面积: 95.75 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.67
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4