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

• ChemBase编号: 515249
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1)C
• InChI: InChI=1S/C18H21N3O2/c1-3-12(2)18(22)21-11-14-10-13-6-4-7-15(16(13)23-14)17-19-8-5-9-20-17/h4-9,12,14H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: KMMAEEPBAYTWTR-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}butanamide
• IUPAC传统名: 2-methyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• 别名: 2-methyl-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.3532915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9787898
• LogD (pH = 7.4): 2.9788039
• Log P: 2.978804
• 摩尔折射率: 98.7724 cm^3
• 极化性: 34.703194 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: 2.31
• LOG S: -3.75
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4