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

• ChemBase编号: 203953
• 分子式: C20H22N2O5S
• 平均质量: 402.46408
• 单一同位素质量: 402.12494281
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1occc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCc1ccco1)(C)C
• InChI: InChI=1S/C20H22N2O5S/c1-20(2)16(17(23)21-10-11-6-5-9-27-11)22-18(24)14-12(19(22)28-20)7-8-13(25-3)15(14)26-4/h5-9,16,19H,10H2,1-4H3,(H,21,23)/t16-,19?/m1/s1
• InChIKey: AWSJYMLYGJDRKO-VTBWFHPJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259863
• PubChem CID: 16401025

理论计算性质

• Acid pKa: 12.487661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8027024
• LogD (pH = 7.4): 1.8026992
• Log P: 1.8027024
• 摩尔折射率: 105.1 cm^3
• 极化性: 40.428413 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