(3R)-N-(4-hydroxyphenyl)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 220271
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: N12C(SC([C@H]2C(=O)Nc2ccc(cc2)O)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: Oc1ccc(cc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C19H18N2O3S/c1-19(2)15(16(23)20-11-7-9-12(22)10-8-11)21-17(24)13-5-3-4-6-14(13)18(21)25-19/h3-10,15,18,22H,1-2H3,(H,20,23)/t15-,18?/m1/s1
• InChIKey: OIGJCZXAXHZYAN-NNJIEVJOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276181
• PubChem CID: 17572094

理论计算性质

• Acid pKa: 9.443499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0472791
• LogD (pH = 7.4): 3.0434399
• Log P: 3.0473282
• 摩尔折射率: 98.7094 cm^3
• 极化性: 37.219856 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds