N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide

• ChemBase编号: 730518
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-20-13-14(12-19-20)11-18-17(22)15-4-2-5-16(10-15)26(23,24)21-6-3-8-25-9-7-21/h2,4-5,10,12-13H,3,6-9,11H2,1H3,(H,18,22)
• InChIKey: MZHUYYOXNGRPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1,4-oxazepan-4-ylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.877327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09465677
• LogD (pH = 7.4): 0.0947364
• Log P: 0.09473754
• 摩尔折射率: 109.4403 cm^3
• 极化性: 37.685013 Å^3
• 极化表面积: 93.53 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: 0.48
• LOG S: -2.37
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4