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

• ChemBase编号: 371084
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C(N1CCOCC1)C
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H23ClN4O3/c1-13(25-2-4-27-5-3-25)20(26)24-11-17-7-15-6-14(8-18(21)19(15)28-17)16-9-22-12-23-10-16/h6,8-10,12-13,17H,2-5,7,11H2,1H3,(H,24,26)
• InChIKey: GANNOISTAQGGRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1324375
• LogD (pH = 7.4): 1.4992021
• Log P: 1.5066149
• 摩尔折射率: 106.4973 cm^3
• 极化性: 42.44068 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.63
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5