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

• ChemBase编号: 829841
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(on1)C1CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H27FN4O2/c1-14(2)18-12-25(13-19-23-21(28-24-19)16-5-6-16)10-9-20(27)26(18)11-15-3-7-17(22)8-4-15/h3-4,7-8,14,16,18H,5-6,9-13H2,1-2H3
• InChIKey: DWEJCRFQJDFMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-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-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(5-cyclopropyl-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): 3.083051
• LogD (pH = 7.4): 3.48867
• Log P: 3.497311
• 摩尔折射率: 105.2414 cm^3
• 极化性: 39.85743 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: 2.75
• LOG S: -4.37
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6