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

• ChemBase编号: 704655
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1(c(CN2CCC(=O)N(CC2)CC)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-2-21-11-10-20(9-7-17(21)23)13-15-4-3-8-22(15)16-6-5-14(18)12-19-16/h3-6,8,12H,2,7,9-11,13H2,1H3
• InChIKey: PUMFGDOGIQMHRC-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-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-4-ethyl-1,4-diazepan-5-one
• 别名: 1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-ethyl-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): -0.15069255
• LogD (pH = 7.4): 1.6136229
• Log P: 2.3176806
• 摩尔折射率: 102.3712 cm^3
• 极化性: 35.348858 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -1.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3