2-{4-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 610174
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1oc(Cn2ccc3c2cccc3)cc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(o1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H20N2O5/c23-19(24)11-15-13-26-10-9-22(15)20(25)18-6-5-16(27-18)12-21-8-7-14-3-1-2-4-17(14)21/h1-8,15H,9-13H2,(H,23,24)
• InChIKey: RJTPKVXATVLPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[5-(indol-1-ylmethyl)furan-2-carbonyl]morpholin-3-yl}acetic acid
• 别名: {4-[5-(1H-indol-1-ylmethyl)-2-furoyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.121214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46114686
• LogD (pH = 7.4): -1.230824
• Log P: 1.8546598
• 摩尔折射率: 97.3227 cm^3
• 极化性: 38.133877 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5