N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(thian-4-yl)sulfamoyl]benzamide

• ChemBase编号: 449800
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S(=O)(=O)(N(C1CCSCC1)C)c1cc(C(=O)N[C@H](COC)C)ccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)N(C1CCSCC1)C)C
• InChI: InChI=1S/C17H26N2O4S2/c1-13(12-23-3)18-17(20)14-5-4-6-16(11-14)25(21,22)19(2)15-7-9-24-10-8-15/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,18,20)/t13-/m0/s1
• InChIKey: CYDPGUKOUKCDMM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(thian-4-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(thian-4-yl)sulfamoyl]benzamide
• 别名: N-[(1S)-2-methoxy-1-methylethyl]-3-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.085466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3232048
• LogD (pH = 7.4): 1.3232048
• Log P: 1.3232049
• 摩尔折射率: 101.8998 cm^3
• 极化性: 39.91124 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.71
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6