1-{2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 840453
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)c1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1nnc(c1)c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)25(19(26)21-13)8-7-24-12-17(22-23-24)15-5-6-18-16(10-15)11-20(3,4)27-18/h5-6,9-10,12H,7-8,11H2,1-4H3
• InChIKey: IQBRBGPDVURYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.496566
• LogD (pH = 7.4): 2.4965672
• Log P: 2.4965672
• 摩尔折射率: 115.2145 cm^3
• 极化性: 40.140484 Å^3
• 极化表面积: 72.61 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: 0
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4