1-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 828513
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n(ccn1)CCN1C(=O)NCC1)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)c1nccn1CCN1CCNC1=O
• InChI: InChI=1S/C17H20N4O2/c1-12-10-14-11-13(2-3-15(14)23-12)16-18-4-6-20(16)8-9-21-7-5-19-17(21)22/h2-4,6,11-12H,5,7-10H2,1H3,(H,19,22)
• InChIKey: UQZPBVJKEOYXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]ethyl}imidazolidin-2-one
• 别名: 1-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.743199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7427349
• LogD (pH = 7.4): 1.3421438
• Log P: 1.3661588
• 摩尔折射率: 97.0974 cm^3
• 极化性: 33.62134 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.84
• LOG S: -3.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4