N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 460907
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)ccs2)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C19H21N3O3S/c1-13-6-4-7-14(2)16(13)25-10-5-8-21(3)17(23)15-12-20-19-22(18(15)24)9-11-26-19/h4,6-7,9,11-12H,5,8,10H2,1-3H3
• InChIKey: WJOCUFGCXREBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8457184
• LogD (pH = 7.4): 2.8457186
• Log P: 2.8457186
• 摩尔折射率: 103.0052 cm^3
• 极化性: 39.10001 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.36
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6