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

• ChemBase编号: 425675
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(onc1CC)CN(C(=O)CN1Cc2c(OCC1)cccc2)CC
• Canonical SMILES: CCN(C(=O)CN1CCOc2c(C1)cccc2)Cc1onc(n1)CC
• InChI: InChI=1S/C18H24N4O3/c1-3-16-19-17(25-20-16)12-22(4-2)18(23)13-21-9-10-24-15-8-6-5-7-14(15)11-21/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: UKOMOQAYWUCWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-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-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2786427
• LogD (pH = 7.4): 1.9419698
• Log P: 1.9624287
• 摩尔折射率: 95.3507 cm^3
• 极化性: 36.06856 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.29
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6