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

• ChemBase编号: 671868
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N2CCC(=O)NCC2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N1CCNC(=O)CC1
• InChI: InChI=1S/C19H19N5O3/c1-26-15-5-2-13(3-6-15)18-22-19(27-23-18)14-4-7-16(21-12-14)24-10-8-17(25)20-9-11-24/h2-7,12H,8-11H2,1H3,(H,20,25)
• InChIKey: QLIVNIFPVJDWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.949651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5033028
• LogD (pH = 7.4): 2.5832295
• Log P: 2.584355
• 摩尔折射率: 121.7691 cm^3
• 极化性: 38.446575 Å^3
• 极化表面积: 93.38 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: 1.63
• LOG S: -3.27
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3