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

• ChemBase编号: 756392
• 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)c2ccncc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ccncc1)C
• InChI: InChI=1S/C21H24FN3O2/c1-15(2)19-14-24(21(27)17-7-10-23-11-8-17)12-9-20(26)25(19)13-16-3-5-18(22)6-4-16/h3-8,10-11,15,19H,9,12-14H2,1-2H3
• InChIKey: WXYOVENMNRBFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-isonicotinoyl-3-isopropyl-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): 2.4058437
• LogD (pH = 7.4): 2.4086556
• Log P: 2.4086916
• 摩尔折射率: 101.4469 cm^3
• 极化性: 38.579365 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: 1.6
• LOG S: -3.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4