2-[(3-{ethyl[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 567053
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(NCC(=O)O)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1nccn1C
• InChI: InChI=1S/C16H20N4O3/c1-3-20(11-14-17-7-8-19(14)2)16(23)12-5-4-6-13(9-12)18-10-15(21)22/h4-9,18H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: CQCWEQJZWGSQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{ethyl[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{ethyl[(1-methylimidazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.3650615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.930454
• LogD (pH = 7.4): -2.0872285
• Log P: -0.86937094
• 摩尔折射率: 87.7479 cm^3
• 极化性: 32.229443 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.09
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7