N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase编号: 602089
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nc(n1)CC(=O)NCc1cc3c(OC(C3)(C)C)cc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-7-13(2)25-19(22-12)23-17(24-25)9-18(26)21-11-14-5-6-16-15(8-14)10-20(3,4)27-16/h5-8H,9-11H2,1-4H3,(H,21,26)
• InChIKey: HSCRBSOEBKMOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

理论计算性质

JChem

• Log P: 2.6624985
• 摩尔折射率: 114.4759 cm^3
• 极化性: 38.612846 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.996978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.662498
• LogD (pH = 7.4): 2.6624985

Provided by Chembridge

• Log P: 2.57
• LOG S: -4.06
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1