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

• ChemBase编号: 791399
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C18H17N3O3S/c1-24-15-8-12-4-2-3-11(12)7-13(15)9-19-16(22)14-10-20-18-21(17(14)23)5-6-25-18/h5-8,10H,2-4,9H2,1H3,(H,19,22)
• InChIKey: CURJMWNFIJPKTQ-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]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.4656775
• Log P: 2.4656777
• 摩尔折射率: 96.5655 cm^3
• 极化性: 36.53266 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
• Acid pKa: 13.601944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4656777

Provided by Chembridge

• Log P: 0.58
• LOG S: -2.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1