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

• ChemBase编号: 389481
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1c(onc1CC1CC1)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C18H23FN4O/c19-15-4-6-16(7-5-15)23-9-1-8-22(10-11-23)13-18-20-17(21-24-18)12-14-2-3-14/h4-7,14H,1-3,8-13H2
• InChIKey: FFDMYFCMXUECFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.896233
• LogD (pH = 7.4): 3.2236655
• Log P: 3.354341
• 摩尔折射率: 92.7729 cm^3
• 极化性: 34.254112 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.0
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5