N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 699525
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc(on1)CCNC(=O)C1Cc2c(OCC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-20(15-9-12-26-17-7-2-1-5-14(17)13-15)22-11-8-18-23-19(24-27-18)16-6-3-4-10-21-16/h1-7,10,15H,8-9,11-13H2,(H,22,25)
• InChIKey: DSDXEEMLRIIXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.074877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7679734
• LogD (pH = 7.4): 2.7679734
• Log P: 2.7679734
• 摩尔折射率: 110.1289 cm^3
• 极化性: 38.47729 Å^3
• 极化表面积: 90.14 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: 2.2
• LOG S: -3.74
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5