2-oxo-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 440613
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-14(13-10-17-15(21)19-13)18-11-16(6-8-22-9-7-16)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,18,20)(H2,17,19,21)
• InChIKey: SZELLHKVUKCWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-oxo-N-[(4-phenyloxan-4-yl)methyl]-1,3-dihydroimidazole-4-carboxamide
• 别名: 2-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.130585
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.60998195
• LogD (pH = 7.4): 0.6026811
• Log P: 0.6100764
• 摩尔折射率: 82.1554 cm^3
• 极化性: 31.311037 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 0.59
• LOG S: -3.84
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4