N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 458283
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C18H17N3O4S/c1-24-14-4-2-3-12-7-11(10-25-15(12)14)8-19-16(22)13-9-20-18-21(17(13)23)5-6-26-18/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)
• InChIKey: NGKKJPGUKZRYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5219787
• LogD (pH = 7.4): 1.5219787
• Log P: 1.5219787
• 摩尔折射率: 97.5437 cm^3
• 极化性: 37.391792 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.01
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4