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

• ChemBase编号: 337447
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1c1cnc(N2CCC(=O)NCC2)cc1)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H19N5O2/c1-13-4-2-3-5-15(13)18-22-19(26-23-18)14-6-7-16(21-12-14)24-10-8-17(25)20-9-11-24/h2-7,12H,8-11H2,1H3,(H,20,25)
• InChIKey: UJUGDSDJOUZACH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.949638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.199197
• LogD (pH = 7.4): 3.2791207
• Log P: 3.2802463
• 摩尔折射率: 120.3471 cm^3
• 极化性: 37.686417 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.6
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3