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

• ChemBase编号: 562950
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(on1)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCc1onc(n1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O2/c1-4-19-22-18(23-27-19)13-24-10-9-20(26)25(17(12-24)14(2)3)11-15-5-7-16(21)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3
• InChIKey: UERJVTKDACYMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(4-fluorobenzyl)-3-isopropyl-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): 2.9912062
• LogD (pH = 7.4): 3.4215977
• Log P: 3.431084
• 摩尔折射率: 102.4691 cm^3
• 极化性: 38.741924 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: 3.3
• LOG S: -4.75
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6