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

• ChemBase编号: 672670
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1onc(c1)C)c1cc(C(=O)N2[C@@H](CNCC2)C)ccc1
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1cccc(c1)S(=O)(=O)NCc1onc(c1)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-8-15(25-20-12)11-19-26(23,24)16-5-3-4-14(9-16)17(22)21-7-6-18-10-13(21)2/h3-5,8-9,13,18-19H,6-7,10-11H2,1-2H3/t13-/m1/s1
• InChIKey: CKLJUVPJIRWCOZ-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.865191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.26115
• LogD (pH = 7.4): -0.5330962
• Log P: 0.036255933
• 摩尔折射率: 97.6822 cm^3
• 极化性: 37.694206 Å^3
• 极化表面积: 104.54 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: 2
• Log P: -0.4
• LOG S: -2.93
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4