2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 4974
• 分子式: C22H25FN2O4S
• 平均质量: 432.5083032
• 单一同位素质量: 432.15190651
• SMILES: C1Cc2c(CC1)c(c(cc2)NS(=O)(=O)c1c(cc(cc1)F)/C=C\CN(C)C)C(=O)O
• Canonical SMILES: CN(C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C
• InChI: InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-
• InChIKey: CTZLIARLNXSXGL-ALCCZGGFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• 别名: 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

登记号

• PubChem SID: 160968406; 99443794
• PubChem CID: 6102686

理论计算性质

JChem

• Acid pKa: 4.0698643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5375066
• LogD (pH = 7.4): 1.3974386
• Log P: 1.5414549
• 摩尔折射率: 116.7063 cm^3
• 极化性: 44.25299 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.54
• LOG S: -4.98
• 溶解度: 4.56e-03 g/l

详细说明

DrugBank - DB07323

Drug information: experimental