1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 672710
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: n1(c(CN2CCC(=O)N(Cc3ccc(F)cc3)CC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CCC1=O)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C22H22ClFN4O/c23-18-5-8-21(25-14-18)28-10-1-2-20(28)16-26-11-9-22(29)27(13-12-26)15-17-3-6-19(24)7-4-17/h1-8,10,14H,9,11-13,15-16H2
• InChIKey: JOOAOGMRDXBMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-(4-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4581332
• LogD (pH = 7.4): 3.2081165
• Log P: 3.8280478
• 摩尔折射率: 122.4516 cm^3
• 极化性: 42.761578 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -2.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5