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

• ChemBase编号: 373710
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(oc(n1)CNC(=O)C1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-19(16-10-11-25-17-9-5-4-8-15(17)12-16)21-13-18-22-23-20(26-18)14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,21,24)
• InChIKey: QAJLXUIRFHKKKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.769192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1879277
• LogD (pH = 7.4): 2.1879263
• Log P: 2.187928
• 摩尔折射率: 107.9584 cm^3
• 极化性: 37.513103 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4