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

• ChemBase编号: 631859
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(noc1COC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O4/c1-21-10-15-18-14(19-23-15)9-17-16(20)12-6-7-22-13-5-3-2-4-11(13)8-12/h2-5,12H,6-10H2,1H3,(H,17,20)
• InChIKey: FBKANMRUCWGCIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.529085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3509376
• LogD (pH = 7.4): 1.3509347
• Log P: 1.3509377
• 摩尔折射率: 83.6251 cm^3
• 极化性: 31.673225 Å^3
• 极化表面积: 86.48 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: 0.86
• LOG S: -2.25
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5