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

• ChemBase编号: 795240
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C18H17N3O4S/c1-24-13-3-2-12-6-11(10-25-15(12)7-13)9-19-17(23)14-8-16(22)20-18-21(14)4-5-26-18/h2-5,7-8,11H,6,9-10H2,1H3,(H,19,23)
• InChIKey: ALWBRGOHDYGYCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.68081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2596586
• LogD (pH = 7.4): 1.2596588
• Log P: 1.2596588
• 摩尔折射率: 98.9727 cm^3
• 极化性: 37.39069 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: 1.14
• LOG S: -2.88
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4