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

• ChemBase编号: 461699
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(CN(c2nccnc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1cnccn1)C
• InChI: InChI=1S/C19H23FN4O/c1-14(2)17-13-23(18-11-21-8-9-22-18)10-7-19(25)24(17)12-15-3-5-16(20)6-4-15/h3-6,8-9,11,14,17H,7,10,12-13H2,1-2H3
• InChIKey: RVLLDSJFLODZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyrazin-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(pyrazin-2-yl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-pyrazin-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): 2.5954194
• LogD (pH = 7.4): 2.595527
• Log P: 2.5955284
• 摩尔折射率: 95.1603 cm^3
• 极化性: 35.986263 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: 2.54
• LOG S: -3.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4