N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 728977
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C18H17N3O3S/c1-24-15-8-12-4-2-3-11(12)7-13(15)10-19-17(23)14-9-16(22)20-18-21(14)5-6-25-18/h5-9H,2-4,10H2,1H3,(H,19,23)
• InChIKey: VMWZDYDGVWYUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.71777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2033577
• LogD (pH = 7.4): 2.2033577
• Log P: 2.2033577
• 摩尔折射率: 97.9945 cm^3
• 极化性: 36.533047 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4