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

• ChemBase编号: 204116
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• 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/C18H22N2O5S/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/h5-6,10,12,18H,3-4,7-9H2,1-2H3,(H,19,21)/t10?,12-,18?/m0/s1
• InChIKey: GXOUKCSWVVYBQX-WESRAFIDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260026
• PubChem CID: 16401059

理论计算性质

• Acid pKa: 13.061645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7910685
• LogD (pH = 7.4): 0.79106754
• Log P: 0.7910685
• 摩尔折射率: 97.3498 cm^3
• 极化性: 37.635944 Å^3
• 极化表面积: 77.1 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