N-ethyl-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 702643
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(CC(=O)N(Cc2ccncc2)CC)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: CCN(C(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H27N3O2/c1-2-28(16-20-12-14-26-15-13-20)25(29)19-27-17-22-10-6-7-11-23(22)30-24(18-27)21-8-4-3-5-9-21/h3-15,24H,2,16-19H2,1H3
• InChIKey: OANZUASPRGFPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6574384
• LogD (pH = 7.4): 3.1719134
• Log P: 3.3516881
• 摩尔折射率: 118.2822 cm^3
• 极化性: 46.03822 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.94
• LOG S: -3.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5