3-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 566615
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(n(c1)CCC(=O)N1CCCC1)COCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)CCn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c28-23(26-14-7-8-15-26)13-16-27-19-25-24(21-11-5-2-6-12-21)22(27)18-29-17-20-9-3-1-4-10-20/h1-6,9-12,19H,7-8,13-18H2
• InChIKey: YPHLKUMRTOWTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(benzyloxy)methyl]-4-phenylimidazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(benzyloxy)methyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2072
• LogD (pH = 7.4): 3.3899174
• Log P: 3.3929815
• 摩尔折射率: 114.6715 cm^3
• 极化性: 45.45572 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.87
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8