2-[4-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)morpholin-3-yl]acetic acid

• ChemBase编号: 406531
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(C(=O)N2C(CC(=O)O)COCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C18H18N2O5/c21-16(22)10-13-11-25-9-8-20(13)18(24)14-6-7-15(19-17(14)23)12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,19,23)(H,21,22)
• InChIKey: ZGYPLTCRFYHIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(2-oxo-6-phenyl-1,2-dihydro-3-pyridinyl)carbonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.024849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3869741
• LogD (pH = 7.4): -3.0467174
• Log P: 0.09868171
• 摩尔折射率: 90.947 cm^3
• 极化性: 34.236027 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.9
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 4