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

• ChemBase编号: 700066
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C19H23N3O2/c1-19(2,3)11-16(23)22-12-14-10-13-6-4-7-15(17(13)24-14)18-20-8-5-9-21-18/h4-9,14H,10-12H2,1-3H3,(H,22,23)
• InChIKey: OQWXVCCHLHPPBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.45153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1112425
• LogD (pH = 7.4): 3.1112566
• Log P: 3.1112568
• 摩尔折射率: 103.2216 cm^3
• 极化性: 36.5461 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.82
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5