1-methyl-5-[(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 534706
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12c(c3n(CC4N(C(=O)CC4)C)ccn3)cccc2c2c(o1)cccc2
• Canonical SMILES: O=C1CCC(N1C)Cn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H19N3O2/c1-23-14(9-10-19(23)25)13-24-12-11-22-21(24)17-7-4-6-16-15-5-2-3-8-18(15)26-20(16)17/h2-8,11-12,14H,9-10,13H2,1H3
• InChIKey: UEAFLZXAECRLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-[(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)methyl]pyrrolidin-2-one
• 别名: 5-[(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)methyl]-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4235985
• LogD (pH = 7.4): 2.8044648
• Log P: 2.8135324
• 摩尔折射率: 109.0357 cm^3
• 极化性: 40.903435 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -5.12
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3