3,6-dimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 563755
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C19H21N3O2S/c1-12-4-5-15-13(2)17(24-16(15)10-12)18(23)20-8-6-14-11-25-19-21-7-3-9-22(14)19/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,23)
• InChIKey: TXAFMNIHZGXNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1-benzofuran-2-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.085772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9697819
• LogD (pH = 7.4): 2.2209423
• Log P: 2.3371534
• 摩尔折射率: 102.8774 cm^3
• 极化性: 39.05676 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.59
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4