5-[(3Z)-hex-3-en-1-yl]-1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 511039
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: n1c(c(n(c1)CC1CN(CC1)C)CC/C=C\CC)c1ccccc1
• Canonical SMILES: CC/C=C\CCc1n(cnc1c1ccccc1)CC1CCN(C1)C
• InChI: InChI=1S/C21H29N3/c1-3-4-5-9-12-20-21(19-10-7-6-8-11-19)22-17-24(20)16-18-13-14-23(2)15-18/h4-8,10-11,17-18H,3,9,12-16H2,1-2H3/b5-4-
• InChIKey: RZLJEPYFGUSSIL-PLNGDYQASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3Z)-hex-3-en-1-yl]-1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(3Z)-hex-3-en-1-yl]-1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenylimidazole
• 别名: 5-[(3Z)-hex-3-en-1-yl]-1-[(1-methylpyrrolidin-3-yl)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): 0.49168962
• LogD (pH = 7.4): 2.168158
• Log P: 4.334359
• 摩尔折射率: 103.4373 cm^3
• 极化性: 40.70572 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.11
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7