4-[2-(4-fluorophenoxy)ethyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 832148
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1(c(CN2CCC(=O)N(CC2)CCOc2ccc(F)cc2)ccc1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H25FN4O2/c24-19-6-8-21(9-7-19)30-17-16-27-15-14-26(13-10-23(27)29)18-20-4-3-12-28(20)22-5-1-2-11-25-22/h1-9,11-12H,10,13-18H2
• InChIKey: FMOWQOLLSZUYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7644945
• LogD (pH = 7.4): 2.5183747
• Log P: 3.1435795
• 摩尔折射率: 123.5864 cm^3
• 极化性: 43.40406 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -2.91
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7