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

• ChemBase编号: 726253
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-19-16(8-4-5-11-21-19)23-17-10-9-14(12-22-17)20-24-18(25-28-20)13-27-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2,(H,21,26)(H,22,23)/t16-/m0/s1
• InChIKey: GBYJHXPKIXZIBX-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.440381
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6350794
• LogD (pH = 7.4): 2.7308412
• Log P: 2.7322173
• 摩尔折射率: 115.4034 cm^3
• 极化性: 39.614902 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6