1-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 684800
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(noc1CN1CCC(N2CCC(=O)NCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCNC(=O)CC1
• InChI: InChI=1S/C20H27N5O3/c1-27-17-4-2-15(3-5-17)20-22-19(28-23-20)14-24-10-6-16(7-11-24)25-12-8-18(26)21-9-13-25/h2-5,16H,6-14H2,1H3,(H,21,26)
• InChIKey: FJQTXILHSPNHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.1431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6500013
• LogD (pH = 7.4): -0.77682966
• Log P: 1.07053
• 摩尔折射率: 117.4031 cm^3
• 极化性: 41.29863 Å^3
• 极化表面积: 83.73 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -0.28
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4