N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 675715
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H22N4O4S/c1-13-10-15(19-25-13)12-18-26(23,24)16-5-3-4-14(11-16)17(22)21-8-6-20(2)7-9-21/h3-5,10-11,18H,6-9,12H2,1-2H3
• InChIKey: VLSMLWCJKFYPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-3-[(4-methylpiperazin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.862059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93149614
• LogD (pH = 7.4): 0.23323376
• Log P: 0.3181164
• 摩尔折射率: 98.7166 cm^3
• 极化性: 37.696484 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: -0.4
• LOG S: -2.93
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4