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

• ChemBase编号: 670102
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)CSc1ccncc1)c1ccccc1
• Canonical SMILES: O=C(CSc1ccncc1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H25N3O2S/c28-24(18-30-21-10-12-25-13-11-21)26-14-15-27-16-20-8-4-5-9-22(20)29-23(17-27)19-6-2-1-3-7-19/h1-13,23H,14-18H2,(H,26,28)
• InChIKey: OQDCSOBXEAYNKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.190165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.294779
• LogD (pH = 7.4): 2.923095
• Log P: 3.165335
• 摩尔折射率: 121.0198 cm^3
• 极化性: 47.238342 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.41
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7