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

• ChemBase编号: 849487
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(oc(n1)CNC(=O)CN1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-18(14-24-10-11-26-17-9-5-4-8-16(17)13-24)21-12-19-22-23-20(27-19)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,25)
• InChIKey: KKXZYLQDVQYQJU-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-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.539761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7734911
• LogD (pH = 7.4): 1.2719244
• Log P: 1.2840127
• 摩尔折射率: 111.8652 cm^3
• 极化性: 39.03902 Å^3
• 极化表面积: 80.49 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: 1.31
• LOG S: -2.98
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5