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

• ChemBase编号: 592857
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N(C(c1nocc1)C)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-13(15-7-9-23-18-15)19(2)17(21)12-20-8-10-22-16-6-4-3-5-14(16)11-20/h3-7,9,13H,8,10-12H2,1-2H3
• InChIKey: HOLHOPIYIMSGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6255723
• LogD (pH = 7.4): 1.4136145
• Log P: 1.4430939
• 摩尔折射率: 86.8214 cm^3
• 极化性: 33.32585 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.8
• LOG S: -2.18
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4