2-{4-[2-(3-hydroxyphenyl)acetyl]morpholin-3-yl}-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 681624
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C(CC(=O)NCc2ncncc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1cccc(c1)O)NCc1ccncn1
• InChI: InChI=1S/C19H22N4O4/c24-17-3-1-2-14(8-17)9-19(26)23-6-7-27-12-16(23)10-18(25)21-11-15-4-5-20-13-22-15/h1-5,8,13,16,24H,6-7,9-12H2,(H,21,25)
• InChIKey: HHAYDLZHRXMSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-hydroxyphenyl)acetyl]morpholin-3-yl}-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{4-[2-(3-hydroxyphenyl)acetyl]morpholin-3-yl}-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-{4-[(3-hydroxyphenyl)acetyl]-3-morpholinyl}-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.438058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19680378
• LogD (pH = 7.4): -0.20066836
• Log P: -0.19673094
• 摩尔折射率: 97.9644 cm^3
• 极化性: 37.73495 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.62
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6