4-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pentanamide

• ChemBase编号: 794978
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)6-7-18(23)22-11-16-8-14-4-3-5-17(19(14)24-16)15-9-20-12-21-10-15/h3-5,9-10,12-13,16H,6-8,11H2,1-2H3,(H,22,23)
• InChIKey: DVVPGJTYJAZQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pentanamide
• IUPAC传统名: 4-methyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pentanamide
• 别名: 4-methyl-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pentanamide

理论计算性质

JChem

• Acid pKa: 15.437405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.537483
• LogD (pH = 7.4): 2.5375
• Log P: 2.5375001
• 摩尔折射率: 93.0726 cm^3
• 极化性: 37.228313 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.45
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5