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

• ChemBase编号: 527684
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CCC(=O)NCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCNC(=O)CC1
• InChI: InChI=1S/C20H21N5O3/c1-27-16-5-2-14(3-6-16)12-17-23-20(28-24-17)15-4-7-18(22-13-15)25-10-8-19(26)21-9-11-25/h2-7,13H,8-12H2,1H3,(H,21,26)
• InChIKey: FZTQINCRUCQBPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4656487
• LogD (pH = 7.4): 2.5460007
• Log P: 2.547133
• 摩尔折射率: 115.7043 cm^3
• 极化性: 39.533607 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 1.48
• LOG S: -3.41
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4