1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 682935
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O/c1-3-15(4-1)16-19-20-17(23-16)22-10-2-9-21(11-12-22)13-14-5-7-18-8-6-14/h5-8,15H,1-4,9-13H2
• InChIKey: OLGKGHFAPDKXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6791338
• LogD (pH = 7.4): 1.0293661
• Log P: 1.508289
• 摩尔折射率: 90.6976 cm^3
• 极化性: 33.677944 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -0.72
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4