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

• ChemBase编号: 703007
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-3-16-8-9-18(21-12-16)14-22(2)20(24)15-23-10-11-25-19-7-5-4-6-17(19)13-23/h4-9,12H,3,10-11,13-15H2,1-2H3
• InChIKey: ZCUOSLFYENZKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-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-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(5-ethylpyridin-2-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): 1.2961717
• LogD (pH = 7.4): 2.2108383
• Log P: 2.2501018
• 摩尔折射率: 98.3708 cm^3
• 极化性: 38.197815 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5