3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[phenyl(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 729957
• 分子式: C30H28FN3O2
• 平均质量: 481.5606232
• 单一同位素质量: 481.21655537
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NC(c1ccncc1)c1ccccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C30H28FN3O2/c31-26-12-6-5-11-25(26)28-21-34(20-24-10-4-7-13-27(24)36-28)19-16-29(35)33-30(22-8-2-1-3-9-22)23-14-17-32-18-15-23/h1-15,17-18,28,30H,16,19-21H2,(H,33,35)
• InChIKey: FRJRDFBRZUCSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[phenyl(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[phenyl(pyridin-4-yl)methyl]propanamide
• 别名: 3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[phenyl(4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.565216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.439621
• LogD (pH = 7.4): 4.2932534
• Log P: 4.9351587
• 摩尔折射率: 137.8355 cm^3
• 极化性: 53.421524 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: 4.94
• LOG S: -6.3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7