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

• ChemBase编号: 654956
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(CN(C(=O)c2ncccc2O)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C21H24FN3O3/c1-14(2)17-13-24(21(28)20-18(26)4-3-10-23-20)11-9-19(27)25(17)12-15-5-7-16(22)8-6-15/h3-8,10,14,17,26H,9,11-13H2,1-2H3
• InChIKey: IDAPSAFAUHYXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5216513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1369088
• LogD (pH = 7.4): 2.9037552
• Log P: 3.1409767
• 摩尔折射率: 103.0558 cm^3
• 极化性: 39.222095 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.26
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4