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

• ChemBase编号: 650796
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C24H25N5O3/c30-24(22(18-4-2-6-25-12-18)29-7-9-31-10-8-29)28-15-20-11-17-3-1-5-21(23(17)32-20)19-13-26-16-27-14-19/h1-6,12-14,16,20,22H,7-11,15H2,(H,28,30)
• InChIKey: BXDNPFUTPQYWJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740841
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.96847045
• LogD (pH = 7.4): 1.0514022
• Log P: 1.052563
• 摩尔折射率: 119.3996 cm^3
• 极化性: 47.40008 Å^3
• 极化表面积: 89.47 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: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.89
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6