(2S,3S)-3-(4-hydroxyphenyl)-2-{4-[(2S)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol

• ChemBase编号: 2343
• 分子式: C27H29NO4S
• 平均质量: 463.58846
• 单一同位素质量: 463.18172941
• SMILES: C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@H]1c1ccc(O)cc1)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@@H](N1CCCC1)C
• InChI: InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27-/m0/s1
• InChIKey: UZOOIPXOYYJULJ-OALGXETFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-(4-hydroxyphenyl)-2-{4-[(2S)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol
• IUPAC传统名: compound 19
• 别名: Compound 19; Compound 18

登记号

• CAS号: 31112-66-0
• PubChem SID: 46506493; 46505605; 160965794
• PubChem CID: 46936438

理论计算性质

JChem

• Acid pKa: 9.553565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3286734
• LogD (pH = 7.4): 3.7922926
• Log P: 5.0346613
• 摩尔折射率: 132.456 cm^3
• 极化性: 51.765285 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.69
• LOG S: -5.42
• 溶解度: 1.78e-03 g/l

详细说明

DrugBank - DB02615

Drug information: experimental

DrugBank - DB02715

Drug information: experimental