N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 761618
• 分子式: C17H16ClN3O3S
• 平均质量: 377.84524
• 单一同位素质量: 377.06009007
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1cc(=O)nc2n1ccs2)C)Cl
• InChI: InChI=1S/C17H16ClN3O3S/c1-3-24-14-5-4-12(18)8-11(14)10-20(2)16(23)13-9-15(22)19-17-21(13)6-7-25-17/h4-9H,3,10H2,1-2H3
• InChIKey: KXHLQWBSKAUQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3802009
• LogD (pH = 7.4): 2.3802009
• Log P: 2.3802009
• 摩尔折射率: 99.5634 cm^3
• 极化性: 37.46798 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5