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

• ChemBase编号: 320542
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: N1(C(CN(Cc2nnc(o2)CC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1nnc(o1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O/c1-4-19-22-23-20(26-19)14-24-10-5-11-25(18(13-24)15(2)3)12-16-6-8-17(21)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
• InChIKey: QSECLFMFMSIZFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24791957
• LogD (pH = 7.4): 1.4472442
• Log P: 2.8711739
• 摩尔折射率: 103.0798 cm^3
• 极化性: 39.025223 Å^3
• 极化表面积: 45.4 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: 3.49
• LOG S: -3.8
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6