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

• ChemBase编号: 353248
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C18H20N2O4/c1-19-15(13-5-3-2-4-6-13)7-8-16(19)18(23)20-9-10-24-12-14(20)11-17(21)22/h2-8,14H,9-12H2,1H3,(H,21,22)
• InChIKey: YYZPKEWQRXKCAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.229338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32732794
• LogD (pH = 7.4): -1.3949932
• Log P: 1.6182886
• 摩尔折射率: 89.0052 cm^3
• 极化性: 35.096756 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: 0.11
• LOG S: -3.0
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4