4-(2,3-dihydro-1-benzofuran-7-yl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 332265
• 分子式: C16H16N2O
• 平均质量: 252.31104
• 单一同位素质量: 252.12626314
• SMILES: c1(c2c3OCCc3ccc2)c2c(nc(n1)C)CCC2
• Canonical SMILES: Cc1nc2CCCc2c(n1)c1cccc2c1OCC2
• InChI: InChI=1S/C16H16N2O/c1-10-17-14-7-3-5-12(14)15(18-10)13-6-2-4-11-8-9-19-16(11)13/h2,4,6H,3,5,7-9H2,1H3
• InChIKey: NHSSQYNAGMYJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-7-yl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-7-yl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 4-(2,3-dihydro-1-benzofuran-7-yl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3124979
• LogD (pH = 7.4): 3.313649
• Log P: 3.3136637
• 摩尔折射率: 74.3411 cm^3
• 极化性: 29.471312 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 1