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

• ChemBase编号: 609137
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc(on1)CNC(=O)C1Cc2c(OCC1)cccc2)c1ncccn1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N5O3/c24-18(13-6-9-25-14-5-2-1-4-12(14)10-13)21-11-15-22-17(23-26-15)16-19-7-3-8-20-16/h1-5,7-8,13H,6,9-11H2,(H,21,24)
• InChIKey: OEMWWYUUNVSMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1967018
• LogD (pH = 7.4): 2.1966984
• Log P: 2.196702
• 摩尔折射率: 114.8976 cm^3
• 极化性: 35.13024 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.89
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4