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

• ChemBase编号: 498031
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(onc(c1)CC)CN(C(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O3/c1-3-15-10-16(24-19-15)12-20(2)18(22)13-21-8-9-23-17-7-5-4-6-14(17)11-21/h4-7,10H,3,8-9,11-13H2,1-2H3
• InChIKey: UFDSGYSERHSPCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86618364
• LogD (pH = 7.4): 1.5246001
• Log P: 1.5447649
• 摩尔折射率: 91.9456 cm^3
• 极化性: 35.084812 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.83
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5