2-methyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 417523
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C17H19N3O2/c1-11(2)17(21)20-10-13-9-12-5-3-6-14(15(12)22-13)16-18-7-4-8-19-16/h3-8,11,13H,9-10H2,1-2H3,(H,20,21)
• InChIKey: CQEWAGFMTMBGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 2-methyl-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.67
• 极化表面积: 64.11 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.296575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5585506
• LogD (pH = 7.4): 2.5585647
• Log P: 2.558565
• 摩尔折射率: 94.1714 cm^3
• 极化性: 32.860706 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4