(2R)-6-methoxy-2-[4-(4-methoxyphenyl)benzenesulfonamido]hex-4-ynoic acid

• ChemBase编号: 4000
• 分子式: C20H21NO6S
• 平均质量: 403.44884
• 单一同位素质量: 403.1089584
• SMILES: COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
• InChIKey: QJKGJGURDPRKGW-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-6-methoxy-2-[4-(4-methoxyphenyl)benzenesulfonamido]hex-4-ynoic acid
• IUPAC传统名: (2R)-6-methoxy-2-[4-(4-methoxyphenyl)benzenesulfonamido]hex-4-ynoic acid
• 别名: R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid

登记号

• PubChem SID: 160967435; 46505316
• PubChem CID: 446165

理论计算性质

JChem

• Acid pKa: 3.1755168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.39771083
• LogD (pH = 7.4): -0.7522853
• Log P: 2.697976
• 摩尔折射率: 104.9038 cm^3
• 极化性: 42.07037 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.42
• LOG S: -4.97
• 溶解度: 4.30e-03 g/l

详细说明

DrugBank - DB04416

Drug information: experimental