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

• ChemBase编号: 207177
• 分子式: C22H32N2O5S
• 平均质量: 436.56488
• 单一同位素质量: 436.20319313
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCCOCCCC)(C)C)ccc(c3OC)OC
• Canonical SMILES: CCCCOCCCNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)c(OC)c(cc1)OC
• InChI: InChI=1S/C22H32N2O5S/c1-6-7-12-29-13-8-11-23-19(25)18-22(2,3)30-21-14-9-10-15(27-4)17(28-5)16(14)20(26)24(18)21/h9-10,18,21H,6-8,11-13H2,1-5H3,(H,23,25)/t18-,21?/m1/s1
• InChIKey: MIIBQOKUESJBOY-ITUIMRKVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263087
• PubChem CID: 16401786

理论计算性质

• Acid pKa: 13.042854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3548658
• LogD (pH = 7.4): 2.3548648
• Log P: 2.354866
• 摩尔折射率: 117.879 cm^3
• 极化性: 45.684727 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 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