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

• ChemBase编号: 581089
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(CN(C(=O)c2ncccc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ccccn1)C
• InChI: InChI=1S/C21H24FN3O2/c1-15(2)19-14-24(21(27)18-5-3-4-11-23-18)12-10-20(26)25(19)13-16-6-8-17(22)9-7-16/h3-9,11,15,19H,10,12-14H2,1-2H3
• InChIKey: VCUNBPVSVXEDQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7945263
• LogD (pH = 7.4): 2.7945418
• Log P: 2.794542
• 摩尔折射率: 101.0749 cm^3
• 极化性: 38.584854 Å^3
• 极化表面积: 53.51 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: 1.97
• LOG S: -3.58
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4