2-(3-methoxyphenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 511334
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c1-24-16-4-2-3-14(9-16)10-18(23)19-12-15-11-17(21-13-20-15)22-5-7-25-8-6-22/h2-4,9,11,13H,5-8,10,12H2,1H3,(H,19,23)
• InChIKey: KDRWDKNHJCRUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(3-methoxyphenyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.789047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2115097
• LogD (pH = 7.4): 1.2361679
• Log P: 1.2364919
• 摩尔折射率: 95.119 cm^3
• 极化性: 35.862587 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.73
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6