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

• ChemBase编号: 621365
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C20H21N5O3/c1-27-15-8-5-13(6-9-15)18-24-20(28-25-18)14-7-10-17(22-12-14)23-16-4-2-3-11-21-19(16)26/h5-10,12,16H,2-4,11H2,1H3,(H,21,26)(H,22,23)/t16-/m0/s1
• InChIKey: YSUBNVIVXHXVQR-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.76588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7943091
• LogD (pH = 7.4): 2.889959
• Log P: 2.8913333
• 摩尔折射率: 126.6912 cm^3
• 极化性: 40.28552 Å^3
• 极化表面积: 102.17 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: 2
• Log P: 2.86
• LOG S: -3.76
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 4