N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 711061
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H15N3O3S/c21-15-8-13(20-5-6-24-17(20)19-15)16(22)18-9-11-7-12-3-1-2-4-14(12)23-10-11/h1-6,8,11H,7,9-10H2,(H,18,22)
• InChIKey: GFKJUOJWSPBVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.808629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4173298
• LogD (pH = 7.4): 1.4173301
• Log P: 1.4173301
• 摩尔折射率: 92.5095 cm^3
• 极化性: 34.85217 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.84
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3