1-{2-[({1-[2-(2-fluorophenoxy)ethyl]-1H-indol-3-yl}methyl)amino]ethyl}imidazolidin-2-one

• ChemBase编号: 766747
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n1(cc(c2c1cccc2)CNCCN1C(=O)NCC1)CCOc1c(F)cccc1
• Canonical SMILES: O=C1NCCN1CCNCc1cn(c2c1cccc2)CCOc1ccccc1F
• InChI: InChI=1S/C22H25FN4O2/c23-19-6-2-4-8-21(19)29-14-13-27-16-17(18-5-1-3-7-20(18)27)15-24-9-11-26-12-10-25-22(26)28/h1-8,16,24H,9-15H2,(H,25,28)
• InChIKey: PBOCRLCJAZNHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({1-[2-(2-fluorophenoxy)ethyl]-1H-indol-3-yl}methyl)amino]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[({1-[2-(2-fluorophenoxy)ethyl]indol-3-yl}methyl)amino]ethyl}imidazolidin-2-one
• 别名: 1-{2-[({1-[2-(2-fluorophenoxy)ethyl]-1H-indol-3-yl}methyl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.073204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49326205
• LogD (pH = 7.4): 0.8632205
• Log P: 2.6049287
• 摩尔折射率: 109.9525 cm^3
• 极化性: 43.23953 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.87
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 9