2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 475307
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: N1(C(CN(c2c(C#N)cccn2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c1-15(2)19-14-25(21-17(12-23)4-3-10-24-21)11-9-20(27)26(19)13-16-5-7-18(22)8-6-16/h3-8,10,15,19H,9,11,13-14H2,1-2H3
• InChIKey: YHTBWGKQPUMMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6684086
• LogD (pH = 7.4): 3.6692858
• Log P: 3.669297
• 摩尔折射率: 103.0388 cm^3
• 极化性: 38.70833 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.78
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4