(3R)-6,7-dimethoxy-5-oxo-N-[3-(propan-2-yloxy)propyl]-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 206705
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCCOC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCCCOC(C)C
• InChI: InChI=1S/C19H26N2O5S/c1-11(2)26-9-5-8-20-17(22)13-10-27-19-12-6-7-14(24-3)16(25-4)15(12)18(23)21(13)19/h6-7,11,13,19H,5,8-10H2,1-4H3,(H,20,22)/t13-,19?/m0/s1
• InChIKey: XCCGVMDPCPZVAF-YTJLLHSVSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-6,7-dimethoxy-5-oxo-N-[3-(propan-2-yloxy)propyl]-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-(3-isopropoxypropyl)-6,7-dimethoxy-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164262615
• PubChem CID: 16401669

理论计算性质

• Acid pKa: 13.066205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1588466
• LogD (pH = 7.4): 1.1588458
• Log P: 1.1588466
• 摩尔折射率: 104.1714 cm^3
• 极化性: 40.18164 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds