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

• ChemBase编号: 671121
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1c(noc1C)CN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)Cc1noc(n1)C)C
• InChI: InChI=1S/C19H27FN4O/c1-14(2)18-12-23(13-19-21-15(3)25-22-19)9-4-10-24(18)11-16-5-7-17(20)8-6-16/h5-8,14,18H,4,9-13H2,1-3H3
• InChIKey: MKGDNCZHVAJTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2694434
• LogD (pH = 7.4): 1.9753288
• Log P: 3.461816
• 摩尔折射率: 98.3271 cm^3
• 极化性: 37.187065 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.25
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5