1-(2-benzylmorpholin-4-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 339636
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(OCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-22(17-23-10-12-27-21-9-5-4-8-19(21)15-23)24-11-13-26-20(16-24)14-18-6-2-1-3-7-18/h1-9,20H,10-17H2
• InChIKey: SYGYSKNXCOSELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-benzylmorpholin-4-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-benzylmorpholin-4-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[2-(2-benzyl-4-morpholinyl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5944443
• LogD (pH = 7.4): 2.5154686
• Log P: 2.5582402
• 摩尔折射率: 104.9074 cm^3
• 极化性: 40.9805 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4