methyl 4-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)benzoate

• ChemBase编号: 738951
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N3O3/c1-22-16(21)12-7-5-11(6-8-12)15(20)18-14-10-17-13-4-2-3-9-19(13)14/h5-8,10H,2-4,9H2,1H3,(H,18,20)
• InChIKey: NZWYMXXONLSHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)benzoate
• IUPAC传统名: methyl 4-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)benzoate
• 别名: methyl 4-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.894865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3919394
• LogD (pH = 7.4): 2.0290408
• Log P: 2.057741
• 摩尔折射率: 82.6586 cm^3
• 极化性: 30.679173 Å^3
• 极化表面积: 73.22 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: 2.22
• LOG S: -3.28
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4