4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyrimidin-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 628293
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(CN(c2ncccn2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncccn1)C
• InChI: InChI=1S/C19H23FN4O/c1-14(2)17-13-23(19-21-9-3-10-22-19)11-8-18(25)24(17)12-15-4-6-16(20)7-5-15/h3-7,9-10,14,17H,8,11-13H2,1-2H3
• InChIKey: HWNQDLTZJUPMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1895456
• LogD (pH = 7.4): 3.1916642
• Log P: 3.1916912
• 摩尔折射率: 95.7709 cm^3
• 极化性: 35.989487 Å^3
• 极化表面积: 49.33 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: 3.49
• LOG S: -4.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4