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

• ChemBase编号: 626364
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OCC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H18N4O3/c24-19(14-8-10-25-16-7-2-1-5-13(16)11-14)21-12-17-22-18(23-26-17)15-6-3-4-9-20-15/h1-7,9,14H,8,10-12H2,(H,21,24)
• InChIKey: DFHSRWBZTBCJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(3-pyridin-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: 12.566999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.577193
• LogD (pH = 7.4): 2.5771904
• Log P: 2.577193
• 摩尔折射率: 105.4295 cm^3
• 极化性: 36.63853 Å^3
• 极化表面积: 90.14 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: 2.04
• LOG S: -3.5
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4