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

• ChemBase编号: 853847
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: n1c(onc1CNC(=O)C1Cc2c(OCC1)cccc2)c1occc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H17N3O4/c22-17(13-7-9-24-14-5-2-1-4-12(14)10-13)19-11-16-20-18(25-21-16)15-6-3-8-23-15/h1-6,8,13H,7,9-11H2,(H,19,22)
• InChIKey: OYMXTDSOGYPINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{[5-(2-furyl)-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: 12.584018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.479443
• LogD (pH = 7.4): 2.4794407
• Log P: 2.479443
• 摩尔折射率: 100.2235 cm^3
• 极化性: 34.43481 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.38
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4