(3R)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 205109
• 分子式: C20H18Cl2N2O4S
• 平均质量: 453.33892
• 单一同位素质量: 452.03643343
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1c(cc(cc1)Cl)Cl)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C20H18Cl2N2O4S/c1-27-15-6-5-12-16(17(15)28-2)19(26)24-14(9-29-20(12)24)18(25)23-8-10-3-4-11(21)7-13(10)22/h3-7,14,20H,8-9H2,1-2H3,(H,23,25)/t14-,20?/m0/s1
• InChIKey: PEUQONCNQKBLCG-PVCZSOGJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164261019
• PubChem CID: 16401296

理论计算性质

• Acid pKa: 12.918598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.305042
• LogD (pH = 7.4): 3.3050406
• Log P: 3.305042
• 摩尔折射率: 113.3173 cm^3
• 极化性: 43.66298 Å^3
• 极化表面积: 67.87 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