N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 520755
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O4/c1-2-18(25)15-3-5-17(6-4-15)28-13-20(26)21-12-16-11-19(23-14-22-16)24-7-9-27-10-8-24/h3-6,11,14H,2,7-10,12-13H2,1H3,(H,21,26)
• InChIKey: WNULXTCPNCDGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.65543
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3099298
• LogD (pH = 7.4): 1.3345844
• Log P: 1.3349103
• 摩尔折射率: 104.9257 cm^3
• 极化性: 39.617996 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.34
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8