1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-4-phenyl-1H-imidazole

• ChemBase编号: 853224
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(c(c(nc1)c1ccccc1)C)CC(N1CCCC1)c1occc1
• Canonical SMILES: Cc1n(cnc1c1ccccc1)CC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H23N3O/c1-16-20(17-8-3-2-4-9-17)21-15-23(16)14-18(19-10-7-13-24-19)22-11-5-6-12-22/h2-4,7-10,13,15,18H,5-6,11-12,14H2,1H3
• InChIKey: PKDJDDPHQVJOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-4-phenylimidazole
• 别名: 1-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-5-methyl-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.047793277
• LogD (pH = 7.4): 1.9784745
• Log P: 3.5800178
• 摩尔折射率: 96.0572 cm^3
• 极化性: 38.11783 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.43
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5