2-[4-(5-oxo-5-phenylpentanoyl)morpholin-3-yl]acetic acid

• ChemBase编号: 481969
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: N1(C(CC(=O)O)COCC1)C(=O)CCCC(=O)c1ccccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C17H21NO5/c19-15(13-5-2-1-3-6-13)7-4-8-16(20)18-9-10-23-12-14(18)11-17(21)22/h1-3,5-6,14H,4,7-12H2,(H,21,22)
• InChIKey: GQEOKIUHYCOFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-oxo-5-phenylpentanoyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(5-oxo-5-phenylpentanoyl)morpholin-3-yl]acetic acid
• 别名: [4-(5-oxo-5-phenylpentanoyl)-3-morpholinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.103743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41317707
• LogD (pH = 7.4): -2.0995874
• Log P: 0.99699694
• 摩尔折射率: 83.0994 cm^3
• 极化性: 32.374725 Å^3
• 极化表面积: 83.91 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: 1.29
• LOG S: -2.63
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7