2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}benzonitrile

• ChemBase编号: 850439
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1(C(=O)c2c(C#N)cccc2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O/c1-17(2)22-16-27(23(28)21-7-4-3-6-19(21)14-25)13-5-12-26(22)15-18-8-10-20(24)11-9-18/h3-4,6-11,17,22H,5,12-13,15-16H2,1-2H3
• InChIKey: GHIBFOUPSSLUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}benzonitrile
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}benzonitrile
• 别名: 2-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7361916
• LogD (pH = 7.4): 3.5006084
• Log P: 4.205659
• 摩尔折射率: 109.8103 cm^3
• 极化性: 41.60403 Å^3
• 极化表面积: 47.34 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: 2.84
• LOG S: -4.66
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4