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

• ChemBase编号: 417980
• 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)c2ncc(cc2)O)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)C(=O)c1ccc(cn1)O
• InChI: InChI=1S/C21H24FN3O3/c1-14(2)19-13-24(21(28)18-8-7-17(26)11-23-18)10-9-20(27)25(19)12-15-3-5-16(22)6-4-15/h3-8,11,14,19,26H,9-10,12-13H2,1-2H3
• InChIKey: XGHDQHWSKGPCNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.821851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.488939
• LogD (pH = 7.4): 2.3547971
• Log P: 2.4909768
• 摩尔折射率: 103.0558 cm^3
• 极化性: 39.220005 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: 2.26
• LOG S: -3.94
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4