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

• ChemBase编号: 785621
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(nnc(o1)CN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C21H29FN4O/c1-15(2)19-13-25(14-20-23-24-21(27-20)17-6-7-17)10-3-11-26(19)12-16-4-8-18(22)9-5-16/h4-5,8-9,15,17,19H,3,6-7,10-14H2,1-2H3
• InChIKey: CHVWRRFCDDJFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(5-cyclopropyl-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): -0.16248046
• LogD (pH = 7.4): 1.532537
• Log P: 2.9504344
• 摩尔折射率: 105.8521 cm^3
• 极化性: 40.139297 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: 2.93
• LOG S: -3.41
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6