2-{4-[2-(2,5-dimethylphenyl)acetyl]morpholin-3-yl}acetic acid

• ChemBase编号: 794960
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C16H21NO4/c1-11-3-4-12(2)13(7-11)8-15(18)17-5-6-21-10-14(17)9-16(19)20/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,19,20)
• InChIKey: SIVCZKWROHSVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,5-dimethylphenyl)acetyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(2,5-dimethylphenyl)acetyl]morpholin-3-yl}acetic acid
• 别名: {4-[(2,5-dimethylphenyl)acetyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.320892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6294933
• LogD (pH = 7.4): -1.1131761
• Log P: 1.834509
• 摩尔折射率: 78.5923 cm^3
• 极化性: 30.297716 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.03
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4