2-{4-[(1-ethyl-1H-imidazol-5-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 688657
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(n(cnc1)CC)CN1C(CC(=O)O)COCC1
• Canonical SMILES: CCn1cncc1CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C12H19N3O3/c1-2-14-9-13-6-11(14)7-15-3-4-18-8-10(15)5-12(16)17/h6,9-10H,2-5,7-8H2,1H3,(H,16,17)
• InChIKey: ILDXEUBHEFHQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-imidazol-5-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(3-ethylimidazol-4-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(1-ethyl-1H-imidazol-5-yl)methyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3870368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7582098
• LogD (pH = 7.4): -2.0074425
• Log P: -1.5574447
• 摩尔折射率: 66.607 cm^3
• 极化性: 25.68563 Å^3
• 极化表面积: 67.59 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: -0.97
• LOG S: -2.29
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5