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

• ChemBase编号: 544369
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cc(C#N)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O/c1-17(2)22-16-26(14-20-5-3-4-19(12-20)13-25)11-10-23(28)27(22)15-18-6-8-21(24)9-7-18/h3-9,12,17,22H,10-11,14-16H2,1-2H3
• InChIKey: HMTSCIRPEXJUTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7684187
• LogD (pH = 7.4): 3.5161257
• Log P: 4.1258645
• 摩尔折射率: 108.9963 cm^3
• 极化性: 41.81654 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.4
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5