1-benzyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-ol

• ChemBase编号: 689430
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1C)c1cnc(N2CC(CN(Cc3ccccc3)CC2)O)cc1
• Canonical SMILES: OC1CN(CCN(C1)c1ccc(cn1)c1onc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-15-22-20(27-23-15)17-7-8-19(21-11-17)25-10-9-24(13-18(26)14-25)12-16-5-3-2-4-6-16/h2-8,11,18,26H,9-10,12-14H2,1H3
• InChIKey: WJXRMNVDMIRKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14469714
• LogD (pH = 7.4): 1.9415418
• Log P: 2.8739395
• 摩尔折射率: 115.6105 cm^3
• 极化性: 39.77752 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.6
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4