N,N-dimethyl-2-[(3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfamoyl}phenyl)formamido]acetamide

• ChemBase编号: 588090
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(NCc1onc(c1)C)c1cc(C(=O)NCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N(C)C)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1onc(c1)C
• InChI: InChI=1S/C16H20N4O5S/c1-11-7-13(25-19-11)9-18-26(23,24)14-6-4-5-12(8-14)16(22)17-10-15(21)20(2)3/h4-8,18H,9-10H2,1-3H3,(H,17,22)
• InChIKey: SNCAMZRYPJQAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfamoyl}phenyl)formamido]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfamoyl}phenyl)formamido]acetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-3-({[(3-methylisoxazol-5-yl)methyl]amino}sulfonyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.862311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86396945
• LogD (pH = 7.4): -0.86527294
• Log P: -0.86394835
• 摩尔折射率: 95.3115 cm^3
• 极化性: 36.340137 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.68
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 6