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

• ChemBase编号: 455927
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2CCN(CCC2)C)cc1
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24-10-5-11-25(13-12-24)19-9-8-16(14-21-19)20-22-18(23-27-20)15-26-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15H2,1H3
• InChIKey: KPEYSEUBALKQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5146569
• LogD (pH = 7.4): 2.3079624
• Log P: 3.340528
• 摩尔折射率: 115.8629 cm^3
• 极化性: 39.91465 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.41
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5