4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide

• ChemBase编号: 836032
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C18H21N5O3/c1-21-5-4-19-16(21)11-22-6-8-23(9-7-22)18(25)20-14-3-2-13-12-26-17(24)15(13)10-14/h2-5,10H,6-9,11-12H2,1H3,(H,20,25)
• InChIKey: SCXZFCMJMHOZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.968758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.024632666
• LogD (pH = 7.4): 0.6083859
• Log P: 0.62943226
• 摩尔折射率: 97.8122 cm^3
• 极化性: 36.39735 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3