ethyl 5-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 392444
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H15N5O4/c1-3-23-15(22)13-12(16-8-17-13)14(21)20(2)7-9-4-5-10-11(6-9)19-24-18-10/h4-6,8H,3,7H2,1-2H3,(H,16,17)
• InChIKey: BXSXMWSHYKGBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]carbonyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.389826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64584863
• LogD (pH = 7.4): -0.047075257
• Log P: 0.6934004
• 摩尔折射率: 84.8534 cm^3
• 极化性: 32.251495 Å^3
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.99
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 6