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

• ChemBase编号: 716154
• 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)COCc1ccccc1
• Canonical SMILES: O=C(COCc1ccccc1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c23-18(13-25-12-15-4-2-1-3-5-15)19-11-16-10-17(21-14-20-16)22-6-8-24-9-7-22/h1-5,10,14H,6-9,11-13H2,(H,19,23)
• InChIKey: LCCMWVQDUFVZET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0851945
• LogD (pH = 7.4): 1.1098502
• Log P: 1.1101749
• 摩尔折射率: 94.9999 cm^3
• 极化性: 35.876583 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.18
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7