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

• ChemBase编号: 206841
• 分子式: C18H18N2O5S
• 平均质量: 374.41092
• 单一同位素质量: 374.09364269
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1occc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCc1ccco1
• InChI: InChI=1S/C18H18N2O5S/c1-23-13-6-5-11-14(15(13)24-2)17(22)20-12(9-26-18(11)20)16(21)19-8-10-4-3-7-25-10/h3-7,12,18H,8-9H2,1-2H3,(H,19,21)/t12-,18?/m0/s1
• InChIKey: UJTTYOZBRAIZAM-RSXQAXDFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262751
• PubChem CID: 16401705

理论计算性质

• Acid pKa: 12.399871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1571991
• LogD (pH = 7.4): 1.1571953
• Log P: 1.1571993
• 摩尔折射率: 96.0986 cm^3
• 极化性: 36.765656 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 5
• 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