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

• ChemBase编号: 795657
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1C)CN(C(=O)CN1Cc2c(OCC1)cccc2)C(C)C
• Canonical SMILES: CC(N(C(=O)CN1CCOc2c(C1)cccc2)Cc1noc(n1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)22(11-17-19-14(3)25-20-17)18(23)12-21-8-9-24-16-7-5-4-6-15(16)10-21/h4-7,13H,8-12H2,1-3H3
• InChIKey: RRLSTXNHOFSXGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89120847
• LogD (pH = 7.4): 1.6932889
• Log P: 1.7239534
• 摩尔折射率: 95.1426 cm^3
• 极化性: 36.06919 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5