N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)oxolane-2-carboxamide

• ChemBase编号: 744163
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N(C(=O)C1OCCC1)(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)C1CCCO1)Cc1cccnc1
• InChI: InChI=1S/C22H24N2O3/c1-2-3-13-26-20-10-8-18(9-11-20)16-24(17-19-6-4-12-23-15-19)22(25)21-7-5-14-27-21/h4,6,8-12,15,21H,5,7,13-14,16-17H2,1H3
• InChIKey: QLBGMYXBNRFPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)oxolane-2-carboxamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-N-(3-pyridinylmethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.864246
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9265509
• LogD (pH = 7.4): 2.9978023
• Log P: 2.9988117
• 摩尔折射率: 104.6115 cm^3
• 极化性: 40.022877 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.81
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8