N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 857910
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1nccnc1)C)c1cc(C(=O)N[C@H](COC)C)ccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)N(Cc1cnccn1)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-13(12-25-3)20-17(22)14-5-4-6-16(9-14)26(23,24)21(2)11-15-10-18-7-8-19-15/h4-10,13H,11-12H2,1-3H3,(H,20,22)/t13-/m0/s1
• InChIKey: PCYPDJBCTGVUJQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]benzamide
• 别名: N-[(1S)-2-methoxy-1-methylethyl]-3-{[methyl(pyrazin-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.085029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15885817
• LogD (pH = 7.4): -0.15885536
• Log P: -0.15885526
• 摩尔折射率: 97.2233 cm^3
• 极化性: 38.03651 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.38
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7