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

• ChemBase编号: 825555
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: C1(C(=O)N(Cc2cnccc2)Cc2ccc(cc2)OCC#CC)Oc2c(OC1)cccc2
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)C1COc2c(O1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C26H24N2O4/c1-2-3-15-30-22-12-10-20(11-13-22)17-28(18-21-7-6-14-27-16-21)26(29)25-19-31-23-8-4-5-9-24(23)32-25/h4-14,16,25H,15,17-19H2,1H3
• InChIKey: FKQOAUOKCBWQGG-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)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-N-(3-pyridinylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.617812
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8825822
• LogD (pH = 7.4): 3.953831
• Log P: 3.954843
• 摩尔折射率: 121.0734 cm^3
• 极化性: 46.596176 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.18
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8