methyl 4-{[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 852099
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(n(ccn1)C)CNC(=O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C14H15N3O3/c1-17-8-7-15-12(17)9-16-13(18)10-3-5-11(6-4-10)14(19)20-2/h3-8H,9H2,1-2H3,(H,16,18)
• InChIKey: QFMTYAAUSOJJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 4-{[(1-methylimidazol-2-yl)methyl]carbamoyl}benzoate
• 别名: methyl 4-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.098364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40202963
• LogD (pH = 7.4): 0.93598604
• Log P: 0.9538848
• 摩尔折射率: 73.8495 cm^3
• 极化性: 27.625292 Å^3
• 极化表面积: 73.22 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: 1.01
• LOG S: -3.77
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4