2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 660547
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCCCN1CCOCC1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCCCN1CCOCC1
• InChI: InChI=1S/C24H30FN3O3/c25-21-8-3-2-7-20(21)23-17-28(16-19-6-1-4-9-22(19)31-23)18-24(29)26-10-5-11-27-12-14-30-15-13-27/h1-4,6-9,23H,5,10-18H2,(H,26,29)
• InChIKey: MBRRDUYJVQJABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.868912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1027317
• LogD (pH = 7.4): 2.087893
• Log P: 2.267209
• 摩尔折射率: 118.3566 cm^3
• 极化性: 45.84239 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -2.96
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7