2-[4-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)morpholin-3-yl]acetic acid

• ChemBase编号: 548479
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H22N2O4/c1-13-10-17(14(2)21(13)15-6-4-3-5-7-15)19(24)20-8-9-25-12-16(20)11-18(22)23/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: STRAGTKFDIHGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.2814603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94622433
• LogD (pH = 7.4): -0.7882725
• Log P: 2.188142
• 摩尔折射率: 104.5103 cm^3
• 极化性: 36.2055 Å^3
• 极化表面积: 71.77 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: 1.37
• LOG S: -2.87
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4