N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 464723
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: C1(=O)NC(CC(=O)N(Cc2cnccc2)Cc2ccc(cc2)OCC#CC)c2c1cccc2
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C27H25N3O3/c1-2-3-15-33-22-12-10-20(11-13-22)18-30(19-21-7-6-14-28-17-21)26(31)16-25-23-8-4-5-9-24(23)27(32)29-25/h4-14,17,25H,15-16,18-19H2,1H3,(H,29,32)
• InChIKey: NBKRDKIDBJSPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.239939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2798154
• LogD (pH = 7.4): 3.3510683
• Log P: 3.3520777
• 摩尔折射率: 127.27 cm^3
• 极化性: 48.069656 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9