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

• ChemBase编号: 325521
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H36N2O3/c1-21-17-29(18-22-9-7-8-12-24(22)32-21)19-25(30)28-15-13-27(23-10-5-4-6-11-23)14-16-31-26(2,3)20-27/h4-12,21H,13-20H2,1-3H3,(H,28,30)
• InChIKey: QXEYARJVJMPDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.642614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5965786
• LogD (pH = 7.4): 3.738017
• Log P: 3.8161428
• 摩尔折射率: 127.9158 cm^3
• 极化性: 50.196964 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6