ethyl 2-oxo-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 487900
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1ncccc1)CC1OCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O4/c1-2-25-17(23)16-15(20-18(24)21-16)12-22(11-14-7-5-9-26-14)10-13-6-3-4-8-19-13/h3-4,6,8,14H,2,5,7,9-12H2,1H3,(H2,20,21,24)
• InChIKey: XQTKTLBQMUABAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-oxo-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 2-oxo-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 2-oxo-5-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.847892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6453519
• LogD (pH = 7.4): 0.8488491
• Log P: 0.86655754
• 摩尔折射率: 96.4454 cm^3
• 极化性: 37.041256 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.91
• 极化表面积: 100.31 Å^2
• 可自由旋转的化学键: 9