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

• ChemBase编号: 499025
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(noc1CN1CCN(c2c(C)cccc2)CCC1)C1CC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C18H24N4O/c1-14-5-2-3-6-16(14)22-10-4-9-21(11-12-22)13-17-19-18(20-23-17)15-7-8-15/h2-3,5-6,15H,4,7-13H2,1H3
• InChIKey: PDZRRYHUQXBJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9802873
• LogD (pH = 7.4): 3.3627193
• Log P: 3.5156686
• 摩尔折射率: 93.0226 cm^3
• 极化性: 34.49601 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.0
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4