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

• ChemBase编号: 440290
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(C(=O)OC)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H19N3O4/c1-23-13-8-11(7-12(9-13)17(22)24-2)16(21)19-15-10-18-14-5-3-4-6-20(14)15/h7-10H,3-6H2,1-2H3,(H,19,21)
• InChIKey: GFPVHDHHVCQZRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3357525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2343433
• LogD (pH = 7.4): 1.8713297
• Log P: 1.9000697
• 摩尔折射率: 89.1218 cm^3
• 极化性: 33.220158 Å^3
• 极化表面积: 82.45 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: 2.14
• LOG S: -3.43
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5