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

• ChemBase编号: 519933
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(on1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C21H29FN4O2/c1-14(2)18-12-25(13-19-23-21(15(3)4)28-24-19)10-9-20(27)26(18)11-16-5-7-17(22)8-6-16/h5-8,14-15,18H,9-13H2,1-4H3
• InChIKey: XHVAJGQSNAJXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.5526764
• LogD (pH = 7.4): 3.9590783
• Log P: 3.9677455
• 摩尔折射率: 107.0436 cm^3
• 极化性: 40.57618 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6